A theoretical study of bond selective photochemistry in CH2BrI

NASA Astrophysics Data System (ADS)

Liu, Kun; Zhao, Hongmei; Wang, Caixia; Zhang, Aihua; Ma, Siyu; Li, Zonghe

2005-01-01

Bromoiodomethane photodissociation in the low-lying excited states has been characterized using unrestricted Hartree-Fock, configuration-interaction-singles, and complete active space self-consistent field calculations with the SDB-aug-cc-pVTZ, aug-cc-pVTZ, and 3-21g** basis sets. According to the results of the vertical excited energies and oscillator strengths of these low-lying excited states, bond selectivity is predicted. Subsequently, the minimum energy paths of the first excited singlet state and the third excited state for the dissociation reactions were calculated using the complete active space self-consistent field method with 3-21g** basis set. Good agreement is found between the calculations and experimental data. The relationships of excitations, the electronic structures at Franck-Condon points, and bond selectivity are discussed.

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach

NASA Astrophysics Data System (ADS)

Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove

2018-02-01

We present an approach to treat sets of general fit-basis functions in a single uniform framework, where the functional form is supplied on input, i.e., the use of different functions does not require new code to be written. The fit-basis functions can be used to carry out linear fits to the grid of single points, which are generated with an adaptive density-guided approach (ADGA). A non-linear conjugate gradient method is used to optimize non-linear parameters if such are present in the fit-basis functions. This means that a set of fit-basis functions with the same inherent shape as the potential cuts can be requested and no other choices with regards to the fit-basis functions need to be taken. The general fit-basis framework is explored in relation to anharmonic potentials for model systems, diatomic molecules, water, and imidazole. The behaviour and performance of Morse and double-well fit-basis functions are compared to that of polynomial fit-basis functions for unsymmetrical single-minimum and symmetrical double-well potentials. Furthermore, calculations for water and imidazole were carried out using both normal coordinates and hybrid optimized and localized coordinates (HOLCs). Our results suggest that choosing a suitable set of fit-basis functions can improve the stability of the fitting routine and the overall efficiency of potential construction by lowering the number of single point calculations required for the ADGA. It is possible to reduce the number of terms in the potential by choosing the Morse and double-well fit-basis functions. These effects are substantial for normal coordinates but become even more pronounced if HOLCs are used.

Comment on "The Predicted Size of Cycle 23 Based on the Inferred three-cycle Quasiperiodicity of the Planetary Index Ap"

NASA Technical Reports Server (NTRS)

Wilson, Robert M.; Hathaway, David H.

1999-01-01

Recently, Ahluwalia reviewed the solar and geomagnetic data for the last 6 decades and remarked that these data "indicate the existence of a three-solar-activity-cycle quasiperiodicity in them." Furthermore, on the basis of this inferred quasiperiodicity, he asserted that cycle 23 represents the initial cycle in a new three-cycle string, implying that it "will be more modest (a la cycle 17) with an annual mean sunspot number count of 119.3 +/- 30 at the maximum", a prediction that is considerably below the consensus prediction of 160 +/- 30 by Joselin et al. and of similar predictions by others based on a variety of predictive techniques. Several major sticking points of Ahluwalia's presentation, however, must be readdressed, and these issues form the basis of this comment. First, Ahluwalia appears to have based his analysis on a data set of Ap index values that is erroneous. For example, he depicts for the interval of 1932-1997 the variation of the Ap index in terms of annual averages, contrasting them against annual averages of sunspot number (SSN), and he lists for cycles 17-23 the minimum and maximum value of each, as well as the years in which they occur and a quantity which he calls "Amplitude" (defined as the numeric difference between the maximum and minimum values). In particular, he identifies the minimum Ap index (i.e., the minimum value of the Ap index in the vicinity of sunspot cycle minimum, which usually occurs in the year following sunspot minimum and which will be called hereafter, simply, Ap min) and the year in which it occur for cycles 17 - 23 respectively.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.

We establish a new estimate for the binding energy between two benzene molecules in the parallel-displaced (PD) conformation by systematically converging (i) the intra- and intermolecular geometry at the minimum, (ii) the expansion of the orbital basis set, and (iii) the level of electron correlation. The calculations were performed at the second-order Møller–Plesset perturbation (MP2) and the coupled cluster including singles, doubles, and a perturbative estimate of triples replacement [CCSD(T)] levels of electronic structure theory. At both levels of theory, by including results corrected for basis set superposition error (BSSE), we have estimated the complete basis set (CBS) limit bymore » employing the family of Dunning’s correlation-consistent polarized valence basis sets. The largest MP2 calculation was performed with the cc-pV6Z basis set (2772 basis functions), whereas the largest CCSD(T) calculation was with the cc-pV5Z basis set (1752 basis functions). The cluster geometries were optimized with basis sets up to quadruple-ζ quality, observing that both its intra- and intermolecular parts have practically converged with the triple-ζ quality sets. The use of converged geometries was found to play an important role for obtaining accurate estimates for the CBS limits. Our results demonstrate that the binding energies with the families of the plain (cc-pVnZ) and augmented (aug-cc-pVnZ) sets converge [within <0.01 kcal/mol for MP2 and <0.15 kcal/mol for CCSD(T)] to the same CBS limit. In addition, the average of the uncorrected and BSSE-corrected binding energies was found to converge to the same CBS limit much faster than either of the two constituents (uncorrected or BSSE-corrected binding energies). Due to the fact that the family of augmented basis sets (especially for the larger sets) causes serious linear dependency problems, the plain basis sets (for which no linear dependencies were found) are deemed as a more efficient and straightforward path for obtaining an accurate CBS limit. We considered extrapolations of the uncorrected (ΔE) and BSSE-corrected (ΔE cp) binding energies, their average value (ΔE ave), as well as the average of the latter over the plain and augmented sets (Δ~E ave) with the cardinal number of the basis set n. Our best estimate of the CCSD(T)/CBS limit for the π–π binding energy in the PD benzene dimer is D e = -2.65 ± 0.02 kcal/mol. The best CCSD(T)/cc-pV5Z calculated value is -2.62 kcal/mol, just 0.03 kcal/mol away from the CBS limit. For comparison, the MP2/CBS limit estimate is -5.00 ± 0.01 kcal/mol, demonstrating a 90% overbinding with respect to CCSD(T). Finally, the spin-component-scaled (SCS) MP2 variant was found to closely reproduce the CCSD(T) results for each basis set, while scaled opposite spin (SOS) MP2 yielded results that are too low when compared to CCSD(T).« less

[Storage of plant protection products in farms: minimum safety requirements].

PubMed

Dutto, Moreno; Alfonzo, Santo; Rubbiani, Maristella

2012-01-01

Failure to comply with requirements for proper storage and use of pesticides in farms can be extremely hazardous and the risk of accidents involving farm workers, other persons and even animals is high. There are still wide differences in the interpretation of the concept of "securing or making safe", by workers in this sector. One of the critical points detected, particularly in the fruit sector, is the establishment of an adequate storage site for plant protection products. The definition of "safe storage of pesticides" is still unclear despite the recent enactment of Legislative Decree 81/2008 regulating health and work safety in Italy. In addition, there are no national guidelines setting clear minimum criteria for storage of plant protection products in farms. The authors, on the basis of their professional experience and through analysis of recent legislation, establish certain minimum safety standards for storage of pesticides in farms.

Computed potential energy surfaces for chemical reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1988-01-01

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

Direct reconstruction of p-p elastic scattering amplitudes at 1.8 and 2.1 GeV

NASA Astrophysics Data System (ADS)

Ghahramany, Nader; Forozani, Ghasem

2000-06-01

The direct reconstruction of the proton-proton elastic-scattering complex amplitudes is carried out at 1.8 and 2.1 GeV. Five independent amplitudes both in helicity and transversity frame were obtained by using an extensive set of data measured recently at SATURNE II and by the EDDA (COSY) Collaboration. The real and imaginary parts of the amplitudes are plotted versus different interpolated c.m. angles for both frames. Four distinct sets of solutions exist, one of which is chosen on the basis of minimum χ2.

Novel transform for image description and compression with implementation by neural architectures

NASA Astrophysics Data System (ADS)

Ben-Arie, Jezekiel; Rao, Raghunath K.

1991-10-01

A general method for signal representation using nonorthogonal basis functions that are composed of Gaussians are described. The Gaussians can be combined into groups with predetermined configuration that can approximate any desired basis function. The same configuration at different scales forms a set of self-similar wavelets. The general scheme is demonstrated by representing a natural signal employing an arbitrary basis function. The basic methodology is demonstrated by two novel schemes for efficient representation of 1-D and 2- D signals using Gaussian basis functions (BFs). Special methods are required here since the Gaussian functions are nonorthogonal. The first method employs a paradigm of maximum energy reduction interlaced with the A* heuristic search. The second method uses an adaptive lattice system to find the minimum-squared error of the BFs onto the signal, and a lateral-vertical suppression network to select the most efficient representation in terms of data compression.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

PubMed

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

NASA Astrophysics Data System (ADS)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Estimation of Δ R/ R values by benchmark study of the Mössbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations

NASA Astrophysics Data System (ADS)

Kaneko, Masashi; Yasuhara, Hiroki; Miyashita, Sunao; Nakashima, Satoru

2017-11-01

The present study applies all-electron relativistic DFT calculation with Douglas-Kroll-Hess (DKH) Hamiltonian to each ten sets of Ru and Os compounds. We perform the benchmark investigation of three density functionals (BP86, B3LYP and B2PLYP) using segmented all-electron relativistically contracted (SARC) basis set with the experimental Mössbauer isomer shifts for 99Ru and 189Os nuclides. Geometry optimizations at BP86 theory of level locate the structure in a local minimum. We calculate the contact density to the wavefunction obtained by a single point calculation. All functionals show the good linear correlation with experimental isomer shifts for both 99Ru and 189Os. Especially, B3LYP functional gives a stronger correlation compared to BP86 and B2PLYP functionals. The comparison of contact density between SARC and well-tempered basis set (WTBS) indicated that the numerical convergence of contact density cannot be obtained, but the reproducibility is less sensitive to the choice of basis set. We also estimate the values of Δ R/ R, which is an important nuclear constant, for 99Ru and 189Os nuclides by using the benchmark results. The sign of the calculated Δ R/ R values is consistent with the predicted data for 99Ru and 189Os. We obtain computationally the Δ R/ R values of 99Ru and 189Os (36.2 keV) as 2.35×10-4 and -0.20×10-4, respectively, at B3LYP level for SARC basis set.

Minimum Contradictions Physics and Propulsion via Superconducting Magnetic Field Trapping

NASA Astrophysics Data System (ADS)

Nassikas, A. A.

2010-01-01

All theories are based on Axioms which obviously are arbitrary; e.g. SRT, GRT, QM Axioms. Instead of manipulating the experience through a new set of Arbitrary Axioms it would be useful to search, through a basic tool that we have at our disposal i.e. Logic Analysis, for a set of privileged axioms. Physics theories, beyond their particular axioms, can be restated through the basic communication system as consisting of the Classical Logic, the Sufficient Reason Principle and the Anterior-Posterior Axiom. By means of a theorem this system can be proven as contradictory. The persistence in logic is the way for a set of privileged axioms to be found. This can be achieved on the basis of the Claim for Minimum Contradictions. Further axioms beyond the ones of the basic communications imply further contradictions. Thus, minimum contradictions can be achieved when things are described through anterior-posterior terms; due to existing contradictions through stochastic space-time, which is matter itself, described through a Ψ wave function and distributed, in a Hypothetical Measuring Field (HMF), through the density probability function P(r, t). On this basis, a space-time QM is obtained and this QM is a unified theory satisfying the requirements of quantum gravity. There are both mass-gravitational space-time (g) regarded as real and charge-electromagnetic (em) space-time that could be regarded as imaginary. In a closed system energy conversion-conservation and momentum action take place through photons, which can be regarded either as (g) or (em) space-time formation whose rest mass is equal to zero. Universe Evolution is described through the interaction of the gravitational (g) with the electromagnetic (em) space-time-matter field and not through any other entities. This methodology implies that there is no need for dark matter. An experiment is proposed relative to the (g)+(em) interaction based on Superconducting Magnetic Field Trapping to validate this approach.

Analysis of vibrational, structural, and electronic properties of rivastigmine by density functional theory

NASA Astrophysics Data System (ADS)

Prasad, O.; Sinha, L.; Misra, N.; Narayan, V.; Kumar, N.; Kumar, A.

2010-09-01

The present work deals with the structural, electronic, and vibrational analysis of rivastigmine. Rivastigmine, an antidementia medicament, is credited with significant therapeutic effects on the cognitive, functional, and behavioural problems that are commonly associated with Alzheimer’s dementia. For rivastigmine, a number of minimum energy conformations are possible. The geometry of twelve possible conformers has been analyzed and the most stable conformer was further optimized at a higher basis set. The electronic properties and vibrational frequencies were then calculated using a density functional theory at the B3LYP level with the 6-311+G(d, p) basis set. The different molecular surfaces have also been drawn to understand the activity of the molecule. A narrower frontier orbital energy gap in rivastigmine makes it softer and more reactive than water and dimethylfuran. The calculated value of the dipole moment is 2.58 debye.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

NASA Astrophysics Data System (ADS)

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-01

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

PubMed

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-14

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Moller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

Evaluation of the vibration-rotation-tunneling dynamics at the basis set superposition error corrected global minimum geometry of the ammonia dimer

NASA Astrophysics Data System (ADS)

Muguet, Francis F.; Robinson, G. Wilse; Bassez-Muguet, M. Palmyre

1995-03-01

With the help of a new scheme to correct for the basis set superposition error (BSSE), we find that an eclipsed nonlinear geometry becomes energetically favored over the eclipsed linear hydrogen-bonded geometry. From a normal mode analysis of the potential energy surface (PES) in the vicinity of the nonlinear geometry, we suggest that several dynamical interchange pathways must be taken into account. The minimal molecular symmetry group to be considered should be the double group of G36, but still larger multiple groups may be required. An interpretation of experimental vibration-rotation-tunneling (VRT) data in terms of the G144 group, which implies monomer inversions, may not be the only alternative. It appears that group theoretical considerations alone are insufficient for understanding the complex VRT dynamics of the ammonia dimer.

Use patterns among early adopters of adaptive cruise control.

PubMed

Xiong, Huimin; Boyle, Linda Ng; Moeckli, Jane; Dow, Benjamin R; Brown, Timothy L

2012-10-01

The objective of this study was to investigate use patterns among early adopters of adaptive cruise control (ACC). Extended use ofACC may influence a driver's behavior in the long-term, which can have unintended safety consequences. The authors examined the use of a motion-based simulator by 24 participants (15 males and 9 females). Cluster analysis was performed on drivers' use of ACC and was based on their gap settings, speed settings, number of warnings issued, and ACC disengaged. The data were then examined on the basis of driving performance measures and drivers' subjective responses to trust in ACC, understanding of system operations, and driving styles. Driving performance measures included minimum time headway, adjusted minimum time to collision, and drivers' reaction time to critical events. Three groups of drivers were observed on the basis of risky behavior, moderately risky behavior, and conservative behavior. Drivers in the conservative group stayed farther behind the lead vehicle than did drivers in the other two groups. Risky drivers responded later to critical events and had more ACC warnings issued. Safety consequences with ACC may be more prevalent in some driver groups than others. The findings suggest that these safety implications are related to trust in automation, driving styles, understanding of system operations, and personalities. Potential applications of this research include enhanced design for next-generation ACC systems and countermeasures to improve safe driving with ACC.

Conformational Analysis of Free and Bound Retinoic Acid

PubMed Central

Fu, Zheng; Li, Xue; Merz, Kenneth M.

2012-01-01

The conformational profiles of unbound all-trans and 9-cis retinoic acid (RA) have been determined using classical and quantum mechanical calculations. Sixty-six all-trans-RA (ATRA) and forty-eight 9-cis-RA energy minimum conformers were identified via HF/6-31G* geometry optimizations in vacuo. Their relative conformational energies were estimated utilizing the M06, M06-2x and MP2 methods combined with the 6-311+G(d,p), aug-cc-pVDZ and aug-cc-pVTZ basis sets, as well as complete basis set MP2 extrapolations using the latter two basis sets. Single-point energy calculations performed with the M06-2x density functional were found to yield similar results to MP2/CBS for the low-energy retinoic acid conformations. Not unexpectedly, the conformational propensities of retinoic acid were governed by the orientation and arrangement of the torsion angles associated with the polyene tail. We also used previously reported QM/MM X-ray refinement results on four ATRA-protein crystal structures plus one newly refined 9-cis-RA complex (PDB ID 1XDK) in order to investigate the conformational preferences of bound retinoic acid. In the re-refined RA conformers the conjugated double bonds are nearly coplanar, which is consistent with the global minimum identified by the Omega/QM method rather than the corresponding crystallographically determined conformations given in the PDB. Consequently, a 91.3% average reduction of the local strain energy in the gas phase, as well as 92.1% in PCM solvent, was observed using the QM/MM refined structures versus the PDB deposited RA conformations. These results thus demonstrate that our QM/MM X-ray refinement approach can significantly enhance the quality of X-ray crystal structures refined by conventional refinement protocols, thereby providing reliable drug-target structural information for use in structure-based drug discovery applications. PMID:22844234

Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy.

PubMed

Pérez, Cristóbal; Muckle, Matt T; Zaleski, Daniel P; Seifert, Nathan A; Temelso, Berhane; Shields, George C; Kisiel, Zbigniew; Pate, Brooks H

2012-05-18

Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional hydrogen-bonding network as its minimum energy structure. There are several possible low-energy isomers, and calculations with different methods and basis sets assign them different relative stabilities. Previous experimental work has provided evidence for the cage, book, and cyclic isomers, but no experiment has identified multiple coexisting structures. Here, we report that broadband rotational spectroscopy in a pulsed supersonic expansion unambiguously identifies all three isomers; we determined their oxygen framework structures by means of oxygen-18-substituted water (H(2)(18)O). Relative isomer populations at different expansion conditions establish that the cage isomer is the minimum energy structure. Rotational spectra consistent with predicted heptamer and nonamer structures have also been identified.

An Alternative Mechanism for the Dimerization of Formic Acid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brinkman, Nicole R.; Tschumper, Gregory; Yan, Ge

Gas-phase formic acid exists primarily as a cyclic dimer. The mechanism of dimerization has been traditionally considered to be a synchronous process; however, recent experimental findings suggest a possible alternative mechanism by which two formic acid monomers proceed through an acyclic dimer to the cyclic dimer in a stepwise process. To investigate this newly proposed process of dimerization in formic acid, density functional theory and second-order Moeller-Plesset perturbation theory (MP2) have been used to optimize cis and trans monomers of formic acid, the acyclic and cyclic dimers, and the acyclic and cyclic transition states between minima. Single-point energies of themore » trans monomer, dimer minima, and transition states at the MP2/TZ2P+diff optimized geometries were computed at the coupled-cluster level of theory including singles and doubles with perturbatively applied triple excitations [CCSD(T)] with an aug-cc-pVTZ basis set to obtain an accurate determination of energy barriers and dissociation energies. A counterpoise correction was performed to determine an estimate of the basis set superposition error in computing relative energies. The explicitly correlated MP2 method of Kutzelnigg and Klopper (MP2-R12) was used to provide an independent means for obtaining the MP2 one-particle limit. The cyclic minimum is predicted to be 6.3 kcal/mol more stable than the acyclic minimum, and the barrier to double proton transfer is 7.1 kcal/mol.« less

The production route selection algorithm in virtual manufacturing networks

NASA Astrophysics Data System (ADS)

Krenczyk, D.; Skolud, B.; Olender, M.

2017-08-01

The increasing requirements and competition in the global market are challenges for the companies profitability in production and supply chain management. This situation became the basis for construction of virtual organizations, which are created in response to temporary needs. The problem of the production flow planning in virtual manufacturing networks is considered. In the paper the algorithm of the production route selection from the set of admissible routes, which meets the technology and resource requirements and in the context of the criterion of minimum cost is proposed.

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

Unusual structures of MgF5- superhalogen anion

NASA Astrophysics Data System (ADS)

Anusiewicz, Iwona; Skurski, Piotr

2007-05-01

The vertical electron detachment energies (VDE) of three MgF5- anions were calculated at the outer valence Green function level with the 6-311 + G(3df) basis sets. This species was found to form unusual geometrical structures each of which corresponds to an anionic state exhibiting superhalogen nature. The global minimum structure was described as a system in which two central magnesium atoms are linked via symmetrical triangle formed by three fluorine atoms. Extremely large electron binding energies of these anions (exceeding 8.5 eV in all cases) were predicted and discussed.

Ammonia-water cation and ammonia dimer cation.

PubMed

Kim, Hahn; Lee, Han Myoung

2009-06-25

We have investigated the structure, interaction energy, electronic properties, and IR spectra of the ammonia-water cation (NH(3)H(2)O)(+) using density functional theory (DFT) and high-level ab initio theory. The ammonia-water cation has three minimum-energy structures of (a) H(2)NH(+)...OH(2), (b) H(3)N(+)...OH(2), and (c) H(3)NH(+)...OH. The lowest-energy structure is (a), followed by (c) and (b). The ammonia dimer cation has two minimum-energy structures [the lowest H(3)NH(+)...NH(2) structure and the second lowest (H(3)N...NH(3))(+) structure]. The minimum transition barrier for the interconversion between (a), (b), and (c) is approximately 6 kcal/mol. Most DFT calculations with various functionals, except a few cases, overstabilize the N...O and N...N binding, predicting different structures from Moller-Plesset second-order perturbation (MP2) theory and the most reliable complete basis set (CBS) limit of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. Thus, the validity test of the DFT functionals for these ionized molecular systems would be of importance.

Space Environments Testbed

NASA Technical Reports Server (NTRS)

Leucht, David K.; Koslosky, Marie J.; Kobe, David L.; Wu, Jya-Chang C.; Vavra, David A.

2011-01-01

The Space Environments Testbed (SET) is a flight controller data system for the Common Carrier Assembly. The SET-1 flight software provides the command, telemetry, and experiment control to ground operators for the SET-1 mission. Modes of operation (see dia gram) include: a) Boot Mode that is initiated at application of power to the processor card, and runs memory diagnostics. It may be entered via ground command or autonomously based upon fault detection. b) Maintenance Mode that allows for limited carrier health monitoring, including power telemetry monitoring on a non-interference basis. c) Safe Mode is a predefined, minimum power safehold configuration with power to experiments removed and carrier functionality minimized. It is used to troubleshoot problems that occur during flight. d) Operations Mode is used for normal experiment carrier operations. It may be entered only via ground command from Safe Mode.

Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization.

PubMed

Temel, Burcin; Mills, Greg; Metiu, Horia

2008-03-27

We describe and test an implementation, using a basis set of Chebyshev polynomials, of a variational method for solving scattering problems in quantum mechanics. This minimum error method (MEM) determines the wave function Psi by minimizing the least-squares error in the function (H Psi - E Psi), where E is the desired scattering energy. We compare the MEM to an alternative, the Kohn variational principle (KVP), by solving the Secrest-Johnson model of two-dimensional inelastic scattering, which has been studied previously using the KVP and for which other numerical solutions are available. We use a conjugate gradient (CG) method to minimize the error, and by preconditioning the CG search, we are able to greatly reduce the number of iterations necessary; the method is thus faster and more stable than a matrix inversion, as is required in the KVP. Also, we avoid errors due to scattering off of the boundaries, which presents substantial problems for other methods, by matching the wave function in the interaction region to the correct asymptotic states at the specified energy; the use of Chebyshev polynomials allows this boundary condition to be implemented accurately. The use of Chebyshev polynomials allows for a rapid and accurate evaluation of the kinetic energy. This basis set is as efficient as plane waves but does not impose an artificial periodicity on the system. There are problems in surface science and molecular electronics which cannot be solved if periodicity is imposed, and the Chebyshev basis set is a good alternative in such situations.

An ab initio study of the C3(+) cation using multireference methods

NASA Technical Reports Server (NTRS)

Taylor, Peter R.; Martin, J. M. L.; Francois, J. P.; Gijbels, R.

1991-01-01

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

78 FR 17778 - Privacy Act of 1974; System of Records

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-22

... System,'' paragraph (iii), first sentence, we inadvertently left out ``minimum data set''. We are adding ``minimum data set'' right after the word ``registry''. And under the heading, ``Routine Uses of Records... sentence, insert ``minimum data set,'' immediately after the word ``registry,''. On the same page, renumber...

Probable flood predictions in ungauged coastal basins of El Salvador

USGS Publications Warehouse

Friedel, M.J.; Smith, M.E.; Chica, A.M.E.; Litke, D.

2008-01-01

A regionalization procedure is presented and used to predict probable flooding in four ungauged coastal river basins of El Salvador: Paz, Jiboa, Grande de San Miguel, and Goascoran. The flood-prediction problem is sequentially solved for two regions: upstream mountains and downstream alluvial plains. In the upstream mountains, a set of rainfall-runoff parameter values and recurrent peak-flow discharge hydrographs are simultaneously estimated for 20 tributary-basin models. Application of dissimilarity equations among tributary basins (soft prior information) permitted development of a parsimonious parameter structure subject to information content in the recurrent peak-flow discharge values derived using regression equations based on measurements recorded outside the ungauged study basins. The estimated joint set of parameter values formed the basis from which probable minimum and maximum peak-flow discharge limits were then estimated revealing that prediction uncertainty increases with basin size. In the downstream alluvial plain, model application of the estimated minimum and maximum peak-flow hydrographs facilitated simulation of probable 100-year flood-flow depths in confined canyons and across unconfined coastal alluvial plains. The regionalization procedure provides a tool for hydrologic risk assessment and flood protection planning that is not restricted to the case presented herein. ?? 2008 ASCE.

29 CFR 570.118 - Sixteen-year minimum.

Code of Federal Regulations, 2010 CFR

2010-07-01

... for employment in manufacturing or mining occupations. Furthermore, this age minimum is applicable to... convenience of the user, the revised text is set forth as follows: § 570.118 Sixteen-year minimum. The Act sets a 16-year-age minimum for employment in manufacturing or mining occupations, although under FLSA...

The C4H7+ cation. A theoretical investigation

NASA Technical Reports Server (NTRS)

Koch, W.; Liu, B.; DeFrees, D. J.

1988-01-01

The potential energy surface of the C4H7+ cation has been investigated with ab initio quantum chemical theory. Extended basis set calculations, including electronic correlation, show that cyclobutyl and cyclopropylcarbinyl cation are equally stable isomers. The saddle point connecting these isomers lies 0.6 kcal/mol above the minima. The global C4H7+ minimum corresponds to the 1-methylallyl cation, which is 9.0 kcal/mol more stable than the cyclobutyl and the cyclopropylcarbinyl cation and 9.5 kcal/mol below the 2-methylallyl cation. These results are in excellent agreement with experimental data.

Nursing Minimum Data Set Based on EHR Archetypes Approach.

PubMed

Spigolon, Dandara N; Moro, Cláudia M C

2012-01-01

The establishment of a Nursing Minimum Data Set (NMDS) can facilitate the use of health information systems. The adoption of these sets and represent them based on archetypes are a way of developing and support health systems. The objective of this paper is to describe the definition of a minimum data set for nursing in endometriosis represent with archetypes. The study was divided into two steps: Defining the Nursing Minimum Data Set to endometriosis, and Development archetypes related to the NMDS. The nursing data set to endometriosis was represented in the form of archetype, using the whole perception of the evaluation item, organs and senses. This form of representation is an important tool for semantic interoperability and knowledge representation for health information systems.

Nursing Minimum Data Set Based on EHR Archetypes Approach

PubMed Central

Spigolon, Dandara N.; Moro, Cláudia M.C.

2012-01-01

The establishment of a Nursing Minimum Data Set (NMDS) can facilitate the use of health information systems. The adoption of these sets and represent them based on archetypes are a way of developing and support health systems. The objective of this paper is to describe the definition of a minimum data set for nursing in endometriosis represent with archetypes. The study was divided into two steps: Defining the Nursing Minimum Data Set to endometriosis, and Development archetypes related to the NMDS. The nursing data set to endometriosis was represented in the form of archetype, using the whole perception of the evaluation item, organs and senses. This form of representation is an important tool for semantic interoperability and knowledge representation for health information systems. PMID:24199126

On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.

PubMed

Ajili, Yosra; Hammami, Kamel; Jaidane, Nejm Eddine; Lanza, Mathieu; Kalugina, Yulia N; Lique, François; Hochlaf, Majdi

2013-07-07

We closely compare the accuracy of multidimensional potential energy surfaces (PESs) generated by the recently developed explicitly correlated coupled cluster (CCSD(T)-F12) methods in connection with the cc-pVXZ-F12 (X = D, T) and aug-cc-pVTZ basis sets and those deduced using the well-established orbital-based coupled cluster techniques employing correlation consistent atomic basis sets (aug-cc-pVXZ, X = T, Q, 5) and extrapolated to the complete basis set (CBS) limit. This work is performed on the benchmark rare gas-hydrogen halide interaction (HCl-He) system. These PESs are then incorporated into quantum close-coupling scattering dynamical calculations in order to check the impact of the accuracy of the PES on the scattering calculations. For this system, we deduced inelastic collisional data including (de-)excitation collisional and pressure broadening cross sections. Our work shows that the CCSD(T)-F12/aug-cc-pVTZ PES describes correctly the repulsive wall, the van der Waals minimum and long range internuclear distances whereas cc-pVXZ-F12 (X = D,T) basis sets are not diffuse enough for that purposes. Interestingly, the collision cross sections deduced from the CCSD(T)-F12/aug-cc-pVTZ PES are in excellent agreement with those obtained with CCSD(T)/CBS methodology. The position of the resonances and the general shape of these cross sections almost coincide. Since the cost of the electronic structure computations is reduced by several orders of magnitude when using CCSD(T)-F12/aug-cc-pVTZ compared to CCSD(T)/CBS methodology, this approach can be recommended as an alternative for generation of PESs of molecular clusters and for the interpretation of accurate scattering experiments as well as for a wide production of collisional data to be included in astrophysical and atmospherical models.

Performance measures for lower gastrointestinal endoscopy: a European Society of Gastrointestinal Endoscopy (ESGE) quality improvement initiative

PubMed Central

Thomas-Gibson, Siwan; Bugajski, Marek; Bretthauer, Michael; Rees, Colin J; Dekker, Evelien; Hoff, Geir; Jover, Rodrigo; Suchanek, Stepan; Ferlitsch, Monika; Anderson, John; Roesch, Thomas; Hultcranz, Rolf; Racz, Istvan; Kuipers, Ernst J; Garborg, Kjetil; East, James E; Rupinski, Maciej; Seip, Birgitte; Bennett, Cathy; Senore, Carlo; Minozzi, Silvia; Bisschops, Raf; Domagk, Dirk; Valori, Roland; Spada, Cristiano; Hassan, Cesare; Dinis-Ribeiro, Mario; Rutter, Matthew D

2017-01-01

The European Society of Gastrointestinal Endoscopy and United European Gastroenterology present a short list of key performance measures for lower gastrointestinal endoscopy. We recommend that endoscopy services across Europe adopt the following seven key performance measures for lower gastrointestinal endoscopy for measurement and evaluation in daily practice at a center and endoscopist level: 1 rate of adequate bowel preparation (minimum standard 90%); 2 cecal intubation rate (minimum standard 90%); 3 adenoma detection rate (minimum standard 25%); 4 appropriate polypectomy technique (minimum standard 80%); 5 complication rate (minimum standard not set); 6 patient experience (minimum standard not set); 7 appropriate post-polypectomy surveillance recommendations (minimum standard not set). Other identified performance measures have been listed as less relevant based on an assessment of their importance, scientific acceptability, feasibility, usability, and comparison to competing measures. PMID:28507745

Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC-H(+)-CO and N(2)-H(+)-N(2).

PubMed

Terrill, Kasia; Nesbitt, David J

2010-08-01

Ab initio anharmonic transition frequencies are calculated for strongly coupled (i) asymmetric and (ii) symmetric proton stretching modes in the X-H(+)-X linear ionic hydrogen bonded complexes for OCHCO(+) and N(2)HN(2)(+). The optimized potential surface is calculated in these two coordinates for each molecular ion at CCSD(T)/aug-cc-pVnZ (n = 2-4) levels and extrapolated to the complete-basis-set limit (CBS). Slices through both 2D surfaces reveal a relatively soft potential in the asymmetric proton stretching coordinate at near equilibrium geometries, which rapidly becomes a double minimum potential with increasing symmetric proton acceptor center of mass separation. Eigenvalues are obtained by solution of the 2D Schrödinger equation with potential/kinetic energy coupling explicity taken into account, converged in a distributed Gaussian basis set as a function of grid density. The asymmetric proton stretch fundamental frequency for N(2)HN(2)(+) is predicted at 848 cm(-1), with strong negative anharmonicity in the progression characteristic of a shallow "particle in a box" potential. The corresponding proton stretch fundamental for OCHCO(+) is anomalously low at 386 cm(-1), but with a strong alternation in the vibrational spacing due to the presence of a shallow D(infinityh) transition state barrier (Delta = 398 cm(-1)) between the two equivalent minimum geometries. Calculation of a 2D dipole moment surface and transition matrix elements reveals surprisingly strong combination and difference bands with appreciable intensity throughout the 300-1500 cm(-1) region. Corrected for zero point (DeltaZPE) and thermal vibrational excitation (DeltaE(vib)) at 300 K, the single and double dissociation energies in these complexes are in excellent agreement with thermochemical gas phase ion data.

Sparse Gaussian elimination with controlled fill-in on a shared memory multiprocessor

NASA Technical Reports Server (NTRS)

Alaghband, Gita; Jordan, Harry F.

1989-01-01

It is shown that in sparse matrices arising from electronic circuits, it is possible to do computations on many diagonal elements simultaneously. A technique for obtaining an ordered compatible set directly from the ordered incompatible table is given. The ordering is based on the Markowitz number of the pivot candidates. This technique generates a set of compatible pivots with the property of generating few fills. A novel heuristic algorithm is presented that combines the idea of an order-compatible set with a limited binary tree search to generate several sets of compatible pivots in linear time. An elimination set for reducing the matrix is generated and selected on the basis of a minimum Markowitz sum number. The parallel pivoting technique presented is a stepwise algorithm and can be applied to any submatrix of the original matrix. Thus, it is not a preordering of the sparse matrix and is applied dynamically as the decomposition proceeds. Parameters are suggested to obtain a balance between parallelism and fill-ins. Results of applying the proposed algorithms on several large application matrices using the HEP multiprocessor (Kowalik, 1985) are presented and analyzed.

The Minimum Wage and the Employment of Teenagers. Recent Research.

ERIC Educational Resources Information Center

Fallick, Bruce; Currie, Janet

A study used individual-level data from the National Longitudinal Study of Youth to examine the effects of changes in the federal minimum wage on teenage employment. Individuals in the sample were classified as either likely or unlikely to be affected by these increases in the federal minimum wage on the basis of their wage rates and industry of…

On streak spacing in wall-bounded turbulent flows

NASA Technical Reports Server (NTRS)

Hamilton, James M.; Kim, John J.

1993-01-01

The present study is a continuation of the examination by Hamilton et al. of the regeneration mechanisms of near-wall turbulence and an attempt to investigate the conjecture of Waleffe et al. The basis of this study is an extension of the 'minimal channel' approach of Jimenez and Moin that emphasizes the near-wall region and reduces the complexity of the turbulent flow by considering a plane Couette flow of near minimum Reynolds number and stream-wise and span-wise extent. Reduction of the flow Reynolds number to the minimum value which will allow turbulence to be sustained has the effect of reducing the ratio of the largest scales to the smallest scales or, equivalently, of causing the near-wall region to fill more of the area between the channel walls. A plane Couette flow was chosen for study since this type of flow has a mean shear of a single sign, and at low Reynolds numbers, the two wall regions are found to share a single set of structures.

Knowledge-Based Motion Control of AN Intelligent Mobile Autonomous System

NASA Astrophysics Data System (ADS)

Isik, Can

An Intelligent Mobile Autonomous System (IMAS), which is equipped with vision and low level sensors to cope with unknown obstacles, is modeled as a hierarchy of path planning and motion control. This dissertation concentrates on the lower level of this hierarchy (Pilot) with a knowledge-based controller. The basis of a theory of knowledge-based controllers is established, using the example of the Pilot level motion control of IMAS. In this context, the knowledge-based controller with a linguistic world concept is shown to be adequate for the minimum time control of an autonomous mobile robot motion. The Pilot level motion control of IMAS is approached in the framework of production systems. The three major components of the knowledge-based control that are included here are the hierarchies of the database, the rule base and the rule evaluator. The database, which is the representation of the state of the world, is organized as a semantic network, using a concept of minimal admissible vocabulary. The hierarchy of rule base is derived from the analytical formulation of minimum-time control of IMAS motion. The procedure introduced for rule derivation, which is called analytical model verbalization, utilizes the concept of causalities to describe the system behavior. A realistic analytical system model is developed and the minimum-time motion control in an obstacle strewn environment is decomposed to a hierarchy of motion planning and control. The conditions for the validity of the hierarchical problem decomposition are established, and the consistency of operation is maintained by detecting the long term conflicting decisions of the levels of the hierarchy. The imprecision in the world description is modeled using the theory of fuzzy sets. The method developed for the choice of the rule that prescribes the minimum-time motion control among the redundant set of applicable rules is explained and the usage of fuzzy set operators is justified. Also included in the dissertation are the description of the computer simulation of Pilot within the hierarchy of IMAS control and the simulated experiments that demonstrate the theoretical work.

Synthetic Aperture Sonar Processing with MMSE Estimation of Image Sample Values

DTIC Science & Technology

2016-12-01

UNCLASSIFIED/UNLIMITED 13. SUPPLEMENTARY NOTES 14. ABSTRACT MMSE (minimum mean- square error) target sample estimation using non-orthogonal basis...orthogonal, they can still be used in a minimum mean‐ square  error (MMSE)  estimator that models the object echo as a weighted sum of the multi‐aspect basis...problem.                     3    Introduction      Minimum mean‐ square  error (MMSE) estimation is applied to target imaging with synthetic aperture

Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer

NASA Astrophysics Data System (ADS)

Hameed, Rabia; Khan, Afsar; van Mourik, Tanja

2018-05-01

B3LYP and MP2 calculations with the commonly-used 6-31+G(d) basis set predict qualitatively different structures for the Tyr-Gly conformer book1, which is the most stable conformer identified in a previous study. The structures differ mainly in the ψtyr Ramachandran angle (138° in the B3LYP structure and 120° in the MP2 structure). The causes for the discrepant structures are attributed to missing dispersion in the B3LYP calculations and large intramolecular BSSE in the MP2 calculations. The correct ψtyr value is estimated to be 130°. The MP2/6-31+G(d) profile identified an additional conformer, not present on the B3LYP surface, with a ψtyr value of 96° and a more folded structure. This minimum is, however, likely an artefact of large intramolecular BSSE values. We recommend the use of basis sets of at least quadruple-zeta quality in density functional theory (DFT), DFTaugmented with an empirical dispersion term (DFT-D) and second-order Møller-Plesset perturbation theory (MP2 ) calculations in cases where intramolecular BSSE is expected to be large.

Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

NASA Astrophysics Data System (ADS)

Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

2012-10-01

This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

Computer model of Raritan River Basin water-supply system in central New Jersey

USGS Publications Warehouse

Dunne, Paul; Tasker, Gary D.

1996-01-01

This report describes a computer model of the Raritan River Basin water-supply system in central New Jersey. The computer model provides a technical basis for evaluating the effects of alternative patterns of operation of the Raritan River Basin water-supply system during extended periods of below-average precipitation. The computer model is a continuity-accounting model consisting of a series of interconnected nodes. At each node, the inflow volume, outflow volume, and change in storage are determined and recorded for each month. The model runs with a given set of operating rules and water-use requirements including releases, pumpages, and diversions. The model can be used to assess the hypothetical performance of the Raritan River Basin water- supply system in past years under alternative sets of operating rules. It also can be used to forecast the likelihood of specified outcomes, such as the depletion of reservoir contents below a specified threshold or of streamflows below statutory minimum passing flows, for a period of up to 12 months. The model was constructed on the basis of current reservoir capacities and the natural, unregulated monthly runoff values recorded at U.S. Geological Survey streamflow- gaging stations in the basin.

Prediction of pKa Values for Neutral and Basic Drugs based on Hybrid Artificial Intelligence Methods.

PubMed

Li, Mengshan; Zhang, Huaijing; Chen, Bingsheng; Wu, Yan; Guan, Lixin

2018-03-05

The pKa value of drugs is an important parameter in drug design and pharmacology. In this paper, an improved particle swarm optimization (PSO) algorithm was proposed based on the population entropy diversity. In the improved algorithm, when the population entropy was higher than the set maximum threshold, the convergence strategy was adopted; when the population entropy was lower than the set minimum threshold the divergence strategy was adopted; when the population entropy was between the maximum and minimum threshold, the self-adaptive adjustment strategy was maintained. The improved PSO algorithm was applied in the training of radial basis function artificial neural network (RBF ANN) model and the selection of molecular descriptors. A quantitative structure-activity relationship model based on RBF ANN trained by the improved PSO algorithm was proposed to predict the pKa values of 74 kinds of neutral and basic drugs and then validated by another database containing 20 molecules. The validation results showed that the model had a good prediction performance. The absolute average relative error, root mean square error, and squared correlation coefficient were 0.3105, 0.0411, and 0.9685, respectively. The model can be used as a reference for exploring other quantitative structure-activity relationships.

Minimum airflow reset of single-duct VAV terminal boxes

NASA Astrophysics Data System (ADS)

Cho, Young-Hum

Single duct Variable Air Volume (VAV) systems are currently the most widely used type of HVAC system in the United States. When installing such a system, it is critical to determine the minimum airflow set point of the terminal box, as an optimally selected set point will improve the level of thermal comfort and indoor air quality (IAQ) while at the same time lower overall energy costs. In principle, this minimum rate should be calculated according to the minimum ventilation requirement based on ASHRAE standard 62.1 and maximum heating load of the zone. Several factors must be carefully considered when calculating this minimum rate. Terminal boxes with conventional control sequences may result in occupant discomfort and energy waste. If the minimum rate of airflow is set too high, the AHUs will consume excess fan power, and the terminal boxes may cause significant simultaneous room heating and cooling. At the same time, a rate that is too low will result in poor air circulation and indoor air quality in the air-conditioned space. Currently, many scholars are investigating how to change the algorithm of the advanced VAV terminal box controller without retrofitting. Some of these controllers have been found to effectively improve thermal comfort, indoor air quality, and energy efficiency. However, minimum airflow set points have not yet been identified, nor has controller performance been verified in confirmed studies. In this study, control algorithms were developed that automatically identify and reset terminal box minimum airflow set points, thereby improving indoor air quality and thermal comfort levels, and reducing the overall rate of energy consumption. A theoretical analysis of the optimal minimum airflow and discharge air temperature was performed to identify the potential energy benefits of resetting the terminal box minimum airflow set points. Applicable control algorithms for calculating the ideal values for the minimum airflow reset were developed and applied to actual systems for performance validation. The results of the theoretical analysis, numeric simulations, and experiments show that the optimal control algorithms can automatically identify the minimum rate of heating airflow under actual working conditions. Improved control helps to stabilize room air temperatures. The vertical difference in the room air temperature was lower than the comfort value. Measurements of room CO2 levels indicate that when the minimum airflow set point was reduced it did not adversely affect the indoor air quality. According to the measured energy results, optimal control algorithms give a lower rate of reheating energy consumption than conventional controls.

Weight compensation characteristics of Armeo®Spring exoskeleton: implications for clinical practice and research.

PubMed

Perry, Bonnie E; Evans, Emily K; Stokic, Dobrivoje S

2017-02-17

Armeo®Spring exoskeleton is widely used for upper extremity rehabilitation; however, weight compensation provided by the device appears insufficiently characterized to fully utilize it in clinical and research settings. Weight compensation was quantified by measuring static force in the sagittal plane with a load cell attached to the elbow joint of Armeo®Spring. All upper spring settings were examined in 5° increments at the minimum, maximum, and two intermediate upper and lower module length settings, while keeping the lower spring at minimum. The same measurements were made for minimum upper spring setting and maximum lower spring setting at minimum and maximum module lengths. Weight compensation was plotted against upper module angles, and slope was analyzed for each condition. The Armeo®Spring design prompted defining the slack angle and exoskeleton balance angle, which, depending on spring and length settings, divide the operating range into different unloading and loading regions. Higher spring tensions and shorter module lengths provided greater unloading (≤6.32 kg of support). Weight compensation slope decreased faster with shorter length settings (minimum length = -0.082 ± 0.002 kg/°; maximum length = -0.046 ± 0.001 kg/°) independent of spring settings. Understanding the impact of different settings on the Armeo®Spring weight compensation should help define best clinical practice and improve fidelity of research.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, H; Guerrero, M; Prado, K

Purpose: Building up a TG-71 based electron monitor-unit (MU) calculation protocol usually involves massive measurements. This work investigates a minimum data set of measurements and its calculation accuracy and measurement time. Methods: For 6, 9, 12, 16, and 20 MeV of our Varian Clinac-Series linear accelerators, the complete measurements were performed at different depth using 5 square applicators (6, 10, 15, 20 and 25 cm) with different cutouts (2, 3, 4, 6, 10, 15 and 20 cm up to applicator size) for 5 different SSD’s. For each energy, there were 8 PDD scans and 150 point measurements for applicator factors,more » cutout factors and effective SSDs that were then converted to air-gap factors for SSD 99–110cm. The dependence of each dosimetric quantity on field size and SSD was examined to determine the minimum data set of measurements as a subset of the complete measurements. The “missing” data excluded in the minimum data set were approximated by linear or polynomial fitting functions based on the included data. The total measurement time and the calculated electron MU using the minimum and the complete data sets were compared. Results: The minimum data set includes 4 or 5 PDD’s and 51 to 66 point measurements for each electron energy, and more PDD’s and fewer point measurements are generally needed as energy increases. Using only <50% of complete measurement time, the minimum data set generates acceptable MU calculation results compared to those with the complete data set. The PDD difference is within 1 mm and the calculated MU difference is less than 1.5%. Conclusion: Data set measurement for TG-71 electron MU calculations can be minimized based on the knowledge of how each dosimetric quantity depends on various setup parameters. The suggested minimum data set allows acceptable MU calculation accuracy and shortens measurement time by a few hours.« less

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

[Integrated health information system based on Resident Assessment Instruments].

PubMed

Frijters, D; Achterberg, W; Hirdes, J P; Fries, B E; Morris, J N; Steel, K

2001-02-01

The paper explores the meaning of Resident Assessment Instruments. It gives a summary of existing RAI instruments and derived applications. It argues how all of these form the basis for an integrated health information system for "chain care" (home care, home for the elderly care, nursing home care, mental health care and acute care). The primary application of RAI systems is the assessment of client care needs, followed by an analysis of the required and administered care with the objective to make an optimal individual care plan. On the basis of RAI, however, applications have been derived for reimbursement systems, quality improvement programs, accreditation, benchmarking, best practice comparison and care eligibility systems. These applications have become possible by the development on the basis of the Minimum Data Set of RAI of outcome measures (item scores, scales and indices), case-mix classifications and quality indicators. To illustrate the possibilities of outcome measures of RAI we present a table and a figure with data of six Dutch nursing homes which shows how social engagement is related to ADL and cognition. We argue that RAI/MDS assessment instruments comprise an integrated health information system because they have consistent terminology, common core items, and a common conceptual basis in a clinical approach that emphasizes the identification of functional problems.

Cycle bases to the rescue

NASA Astrophysics Data System (ADS)

Tóbiás, Roland; Furtenbacher, Tibor; Császár, Attila G.

2017-12-01

Cycle bases of graph theory are introduced for the analysis of transition data deposited in line-by-line rovibronic spectroscopic databases. The principal advantage of using cycle bases is that outlier transitions -almost always present in spectroscopic databases built from experimental data originating from many different sources- can be detected and identified straightforwardly and automatically. The data available for six water isotopologues, H216O, H217O, H218O, HD16O, HD17O, and HD18O, in the HITRAN2012 and GEISA2015 databases are used to demonstrate the utility of cycle-basis-based outlier-detection approaches. The spectroscopic databases appear to be sufficiently complete so that the great majority of the entries of the minimum cycle basis have the minimum possible length of four. More than 2000 transition conflicts have been identified for the isotopologue H216O in the HITRAN2012 database, the seven common conflict types are discussed. It is recommended to employ cycle bases, and especially a minimum cycle basis, for the analysis of transitions deposited in high-resolution spectroscopic databases.

Improving Data for Behavioral Health Workforce Planning: Development of a Minimum Data Set.

PubMed

Beck, Angela J; Singer, Phillip M; Buche, Jessica; Manderscheid, Ronald W; Buerhaus, Peter

2018-06-01

The behavioral health workforce, which encompasses a broad range of professions providing prevention, treatment, and rehabilitation services for mental health conditions and substance use disorders, is in the midst of what is considered by many to be a workforce crisis. The workforce shortage can be attributed to both insufficient numbers and maldistribution of workers, leaving some communities with no behavioral health providers. In addition, demand for behavioral health services has increased more rapidly as a result of federal legislation over the past decade supporting mental health and substance use parity and by healthcare reform. In order to address workforce capacity issues that impact access to care, the field must engage in extensive planning; however, these efforts are limited by the lack of timely and useable data on the behavioral health workforce. One method for standardizing data collection efforts is the adoption of a Minimum Data Set. This article describes workforce data limitations, the need for standardizing data collection, and the development of a behavioral health workforce Minimum Data Set intended to address these gaps. The Minimum Data Set includes five categorical data themes to describe worker characteristics: demographics, licensure and certification, education and training, occupation and area of practice, and practice characteristics and settings. Some data sources align with Minimum Data Set themes, although deficiencies in the breadth and quality of data exist. Development of a Minimum Data Set is a foundational step for standardizing the collection of behavioral health workforce data. Key challenges for dissemination and implementation of the Minimum Data Set are also addressed. This article is part of a supplement entitled The Behavioral Health Workforce: Planning, Practice, and Preparation, which is sponsored by the Substance Abuse and Mental Health Services Administration and the Health Resources and Services Administration of the U.S. Department of Health and Human Services. Copyright © 2018 American Journal of Preventive Medicine. Published by Elsevier Inc. All rights reserved.

Potential energy function for CH3+CH3 ⇆ C2H6: Attributes of the minimum energy path

NASA Astrophysics Data System (ADS)

Robertson, S. H.; Wardlaw, D. M.; Hirst, D. M.

1993-11-01

The region of the potential energy surface for the title reaction in the vicinity of its minimum energy path has been predicted from the analysis of ab initio electronic energy calculations. The ab initio procedure employs a 6-31G** basis set and a configuration interaction calculation which uses the orbitals obtained in a generalized valence bond calculation. Calculated equilibrium properties of ethane and of isolated methyl radical are compared to existing theoretical and experimental results. The reaction coordinate is represented by the carbon-carbon interatomic distance. The following attributes are reported as a function of this distance and fit to functional forms which smoothly interpolate between reactant and product values of each attribute: the minimum energy path potential, the minimum energy path geometry, normal mode frequencies for vibrational motion orthogonal to the reaction coordinate, a torsional potential, and a fundamental anharmonic frequency for local mode, out-of-plane CH3 bending (umbrella motion). The best representation is provided by a three-parameter modified Morse function for the minimum energy path potential and a two-parameter hyperbolic tangent switching function for all other attributes. A poorer but simpler representation, which may be satisfactory for selected applications, is provided by a standard Morse function and a one-parameter exponential switching function. Previous applications of the exponential switching function to estimate the reaction coordinate dependence of the frequencies and geometry of this system have assumed the same value of the range parameter α for each property and have taken α to be less than or equal to the ``standard'' value of 1.0 Å-1. Based on the present analysis this is incorrect: The α values depend on the property and range from ˜1.2 to ˜1.8 Å-1.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, P.; Purdue University, West Lafayette, Indiana 47907; Verma, K.

Borazine is isoelectronic with benzene and is popularly referred to as inorganic benzene. The study of non-covalent interactions with borazine and comparison with its organic counterpart promises to show interesting similarities and differences. The motivation of the present study of the borazine-water interaction, for the first time, stems from such interesting possibilities. Hydrogen-bonded complexes of borazine and water were studied using matrix isolation infrared spectroscopy and quantum chemical calculations. Computations were performed at M06-2X and MP2 levels of theory using 6-311++G(d,p) and aug-cc-pVDZ basis sets. At both the levels of theory, the complex involving an N–H⋯O interaction, where the N–Hmore » of borazine serves as the proton donor to the oxygen of water was found to be the global minimum, in contrast to the benzene-water system, which showed an H–π interaction. The experimentally observed infrared spectra of the complexes corroborated well with our computations for the complex corresponding to the global minimum. In addition to the global minimum, our computations also located two local minima on the borazine-water potential energy surface. Of the two local minima, one corresponded to a structure where the water was the proton donor to the nitrogen of borazine, approaching the borazine ring from above the plane of the ring; a structure that resembled the global minimum in the benzene-water H–π complex. The second local minimum corresponded to an interaction of the oxygen of water with the boron of borazine, which can be termed as the boron bond. Clearly the borazine-water system presents a richer landscape than the benzene-water system.« less

A template-based approach for parallel hexahedral two-refinement

DOE PAGES

Owen, Steven J.; Shih, Ryan M.; Ernst, Corey D.

2016-10-17

Here, we provide a template-based approach for generating locally refined all-hex meshes. We focus specifically on refinement of initially structured grids utilizing a 2-refinement approach where uniformly refined hexes are subdivided into eight child elements. The refinement algorithm consists of identifying marked nodes that are used as the basis for a set of four simple refinement templates. The target application for 2-refinement is a parallel grid-based all-hex meshing tool for high performance computing in a distributed environment. The result is a parallel consistent locally refined mesh requiring minimal communication and where minimum mesh quality is greater than scaled Jacobian 0.3more » prior to smoothing.« less

A template-based approach for parallel hexahedral two-refinement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Owen, Steven J.; Shih, Ryan M.; Ernst, Corey D.

Here, we provide a template-based approach for generating locally refined all-hex meshes. We focus specifically on refinement of initially structured grids utilizing a 2-refinement approach where uniformly refined hexes are subdivided into eight child elements. The refinement algorithm consists of identifying marked nodes that are used as the basis for a set of four simple refinement templates. The target application for 2-refinement is a parallel grid-based all-hex meshing tool for high performance computing in a distributed environment. The result is a parallel consistent locally refined mesh requiring minimal communication and where minimum mesh quality is greater than scaled Jacobian 0.3more » prior to smoothing.« less

40 CFR 60.334 - Monitoring of operations.

Code of Federal Regulations, 2010 CFR

2010-07-01

... continuous monitoring system to monitor and record the fuel consumption and the ratio of water or steam to...) On a ppm basis (for NOX) and a percent O2 basis for oxygen; or (ii) On a ppm at 15 percent O2 basis... temperature (Ta), and minimum combustor inlet absolute pressure (Po) into the ISO correction equation. (iii...

40 CFR 60.334 - Monitoring of operations.

Code of Federal Regulations, 2011 CFR

2011-07-01

... continuous monitoring system to monitor and record the fuel consumption and the ratio of water or steam to...) On a ppm basis (for NOX) and a percent O2 basis for oxygen; or (ii) On a ppm at 15 percent O2 basis... temperature (Ta), and minimum combustor inlet absolute pressure (Po) into the ISO correction equation. (iii...

40 CFR 60.334 - Monitoring of operations.

Code of Federal Regulations, 2013 CFR

2013-07-01

... continuous monitoring system to monitor and record the fuel consumption and the ratio of water or steam to...) On a ppm basis (for NOX) and a percent O2 basis for oxygen; or (ii) On a ppm at 15 percent O2 basis... temperature (Ta), and minimum combustor inlet absolute pressure (Po) into the ISO correction equation. (iii...

40 CFR 60.334 - Monitoring of operations.

Code of Federal Regulations, 2012 CFR

2012-07-01

... continuous monitoring system to monitor and record the fuel consumption and the ratio of water or steam to...) On a ppm basis (for NOX) and a percent O2 basis for oxygen; or (ii) On a ppm at 15 percent O2 basis... temperature (Ta), and minimum combustor inlet absolute pressure (Po) into the ISO correction equation. (iii...

40 CFR 60.334 - Monitoring of operations.

Code of Federal Regulations, 2014 CFR

2014-07-01

... continuous monitoring system to monitor and record the fuel consumption and the ratio of water or steam to...) On a ppm basis (for NOX) and a percent O2 basis for oxygen; or (ii) On a ppm at 15 percent O2 basis... temperature (Ta), and minimum combustor inlet absolute pressure (Po) into the ISO correction equation. (iii...

78 FR 7314 - Shared Responsibility Payment for Not Maintaining Minimum Essential Coverage

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-01

... accounting firm in accordance with generally accepted accounting principles the report of which is made... affordable coverage if the individual's required contribution (determined on an annual basis) for minimum... portion of the required contribution made through a salary reduction arrangement and excluded from gross...

Homogeneous and heterogeneous noncovalent dimers of formaldehyde and thioformaldehyde: structures, energetics, and vibrational frequencies.

PubMed

Van Dornshuld, Eric; Holy, Christina M; Tschumper, Gregory S

2014-05-08

This work provides the first characterization of five stationary points of the homogeneous thioformaldehyde dimer, (CH2S)2, and seven stationary points of the heterogeneous formaldehyde/thioformaldehyde dimer, CH2O/CH2S, with correlated ab initio electronic structure methods. Full geometry optimizations and corresponding harmonic vibrational frequencies were computed with second-order Møller-Plesset perturbation theory (MP2) and 13 different density functionals in conjunction with triple-ζ basis sets augmented with diffuse and multiple sets of polarization functions. The MP2 results indicate that the three stationary points of (CH2S)2 and four of CH2O/CH2S are minima, in contrast to two stationary points of the formaldehyde dimer, (CH2O)2. Single-point energies were also computed using the explicitly correlated MP2-F12 and CCSD(T)-F12 methods and basis sets as large as heavy-aug-cc-pVTZ. The (CH2O)2 and CH2O/CH2S MP2 and MP2-F12 binding energies deviated from the CCSD(T)-F12 binding energies by no more than 0.2 and 0.4 kcal mol(-1), respectively. The (CH2O)2 and CH2O/CH2S global minimum is the same at every level of theory. However, the MP2 methods overbind (CH2S)2 by as much as 1.1 kcal mol(-1), effectively altering the energetic ordering of the thioformaldehyde dimer minima relative to the CCSD(T)-F12 energies. The CCSD(T)-F12 binding energies of the (CH2O)2 and CH2O/CH2S stationary points are quite similar, with the former ranging from around -2.4 to -4.6 kcal mol(-1) and the latter from about -1.1 to -4.4 kcal mol(-1). Corresponding (CH2S)2 stationary points have appreciably smaller CCSD(T)-F12 binding energies ranging from ca. -1.1 to -3.4 kcal mol(-1). The vibrational frequency shifts upon dimerization are also reported for each minimum on the MP2 potential energy surfaces.

Reducing tobacco use and access through strengthened minimum price laws.

PubMed

McLaughlin, Ian; Pearson, Anne; Laird-Metke, Elisa; Ribisl, Kurt

2014-10-01

Higher prices reduce consumption and initiation of tobacco products. A minimum price law that establishes a high statutory minimum price and prohibits the industry's discounting tactics for tobacco products is a promising pricing strategy as an alternative to excise tax increases. Although some states have adopted minimum price laws on the basis of statutorily defined price "markups" over the invoice price, existing state laws have been largely ineffective at increasing the retail price. We analyzed 3 new variations of minimum price laws that hold great potential for raising tobacco prices and reducing consumption: (1) a flat rate minimum price law similar to a recent enactment in New York City, (2) an enhanced markup law, and (3) a law that incorporates both elements.

Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christy, P. Anto; Premkumar, S.; Asath, R. Mohamed

2016-05-06

The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electronmore » affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.« less

Basis sets for the calculation of core-electron binding energies

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-05-01

Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

Morphometric comparison of Icelandic lava shield volcanoes versus selected Venusian edifices

NASA Technical Reports Server (NTRS)

Garvin, James B.; Williams, Richard S., Jr.

1993-01-01

Shield volcanoes are common landforms on the silicate planets of the inner Solar System, and a wide variety have recently been documented on Venus by means of Magellan observations. In this report, we emphasize our recently completed morphometric analysis of three representative Icelandic lava shields: the classic Skjaldbreidur edifice, the low-reflief Lambahraun feature, and the monogenetic Sandfellshaed shield, as the basis for comparison with representative venusian edifices (greater than 60 km in diameter). Our detailed morphometric measurements of a representative and well-studied set of Icelandic volcanoes permits us to make comparisons with our measurements of a reasonable subset of shield-like edifices on Venus on the basis of Magellan global radar altimetry. Our study has been restricted to venusian features larger than approximately 60 km in basal diameter, on the basis of the minimum intrinsic spatial resolution (8 km) of the Magellan radar altimetry data. Finally, in order to examine the implications of landform scaling from terrestrial simple and composite shields to larger venusian varieties, we have considered the morphometry of the subaerial component of Mauna Loa, a type-locality for a composite shield edifice on Earth.

Structure, vibrational spectrum, and ring puckering barrier of cyclobutane.

PubMed

Blake, Thomas A; Xantheas, Sotiris S

2006-09-07

We present the results of high level ab initio calculations for the structure, harmonic and anharmonic spectroscopic constants, and ring puckering barrier of cyclobutane (C4H8) in an effort to establish the minimum theoretical requirements needed for their accurate description. We have found that accurate estimates for the barrier between the minimum (D(2d)) and transition state (D(4h)) configurations require both higher levels of electron correlation [MP4, CCSD(T)] and orbital basis sets of quadruple-zeta quality or larger. By performing CCSD(T) calculations with basis sets as large as cc-pV5Z, we were able to obtain, for the first time, a value for the puckering barrier that lies within 10 cm(-1) (or 2%) from experiment, whereas the best previously calculated values were in errors exceeding 40% of experiment. Our best estimate of 498 cm(-1) for the puckering barrier is within 10 cm(-1) of the experimental value proposed originally, but it lies approximately 50 cm(-1) higher than the revisited value, which was obtained more recently using different assumptions regarding the coupling between the various modes. It is therefore suggested that revisiting the analysis of the experimental data might be warranted. Our best computed values (at the CCSD(T)/aug-cc-pVTZ level of theory) for the equilibrium structural parameters of C4H8 are r(C-C) = 1.554 A, r(C-H(alpha)) = 1.093 A, r(C-H(beta)) = 1.091 A, phi(C-C-C) = 88.1 degrees , alpha(H(alpha)-C-H(beta)) = 109.15 degrees , and theta = 29.68 degrees for the puckering angle. We have found that the puckering angle theta is more sensitive to the level of electron correlation than to the size of the basis set for a given method. We furthermore present anharmonic calculations that are based on a second-order perturbative evaluation of rovibrational parameters and their effects on the vibrational spectra and average structure. We have found that the anharmonic calculations predict the experimentally measured fundamental band origins within 1% (< or =30 cm(-1)) for most vibrations. The results of the current study can serve as a guide for future calculations on the substituted four-member ring hydrocarbon compounds. To this end we present a method for estimating the puckering barrier height at higher levels of electron correlation [MP4, CCSD(T)] from the MP2 results that can be used in chemically similar compounds.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Papajak, Ewa; Truhlar, Donald G.

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z” basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the “aug” basis sets yields the “jul”,more » “jun”, “may”, “apr”, etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.« less

Differences in presenting advance directives in the chart, in the minimum data set, and through the staff's perceptions.

PubMed

Cohen-Mansfield, Jiska; Libin, Alexander; Lipson, Steven

2003-06-01

Decisions concerning end-of-life care depend on information contained in advance directives that are documented in residents' charts in the nursing home. The availability of that information depends on the quality of the chart and on the location of the information in the chart. No research was found that compared directives by the manner in which they are collected and summarized in the chart. The goal of the proposed study was to clarify how advance directives are summarized in the patient's record and to clarify how physicians perceive the same advance directives and formal orders. The study involved 122 elderly persons who reside in one large (587 beds) nursing home. The authors collected data regarding the advance directives from three sources-Minimum Data Set (MDS), the front cover of the resident's chart, and from inside the chart. The rates of documented advance directives found in this study are higher than those reported in the literature. Agreement rates between sources varied as a function of which sources were compared, as well as on the basis of which directive was examined. More specifically, the authors found higher rates of agreement between the information inside the chart and on the cover of the chart than between the MDS and the other two sources. The reasons for discrepancies may lie in the different functions and procedures pertaining to these source documents.

Identification of regional soil quality factors and indicators: a case study on an alluvial plain (central Turkey)

NASA Astrophysics Data System (ADS)

Şeker, Cevdet; Hüseyin Özaytekin, Hasan; Negiş, Hamza; Gümüş, İlknur; Dedeoğlu, Mert; Atmaca, Emel; Karaca, Ümmühan

2017-05-01

Sustainable agriculture largely depends on soil quality. The evaluation of agricultural soil quality is essential for economic success and environmental stability in rapidly developing regions. In this context, a wide variety of methods using vastly different indicators are currently used to evaluate soil quality. This study was conducted in one of the most important irrigated agriculture areas of Konya in central Anatolia, Turkey, to analyze the soil quality indicators of Çumra County in combination with an indicator selection method, with the minimum data set using a total of 38 soil parameters. We therefore determined a minimum data set with principle component analysis to assess soil quality in the study area and soil quality was evaluated on the basis of a scoring function. From the broad range of soil properties analyzed, the following parameters were chosen: field capacity, bulk density, aggregate stability, and permanent wilting point (from physical soil properties); electrical conductivity, Mn, total nitrogen, available phosphorus, pH, and NO3-N (from chemical soil properties); and urease enzyme activity, root health value, organic carbon, respiration, and potentially mineralized nitrogen (from biological properties). According to the results, the chosen properties were found as the most sensitive indicators of soil quality and they can be used as indicators for evaluating and monitoring soil quality at a regional scale.

10 CFR 706.2 - Basis and scope.

Code of Federal Regulations, 2010 CFR

2010-01-01

... ENERGY SECURITY POLICIES AND PRACTICES RELATING TO LABOR-MANAGEMENT RELATIONS General § 706.2 Basis and... objectives for labor-management relations in the DOE program, namely: (a) Wholehearted acceptance by... efficient management expected from DOE contractors; (e) Minimum interference with the traditional rights and...

28 CFR 70.46 - Procurement records.

Code of Federal Regulations, 2010 CFR

2010-07-01

... AND AGREEMENTS (INCLUDING SUBAWARDS) WITH INSTITUTIONS OF HIGHER EDUCATION, HOSPITALS AND OTHER NON... following at a minimum: (a) Basis for contractor selection, (b) Justification for lack of competition when competitive bids or offers are not obtained, and (c) Basis for award cost or price. ...

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/ormore » second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

NASA Astrophysics Data System (ADS)

Spackman, Peter R.; Karton, Amir

2015-05-01

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/Lα two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol-1. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol-1.

7 CFR 51.308 - Methods of sampling and calculation of percentages.

Code of Federal Regulations, 2012 CFR

2012-01-01

..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation... where the minimum diameter of the smallest apple does not vary more than 1/2 inch from the minimum diameter of the largest apple, percentages shall be calculated on the basis of count. (b) In all other...

7 CFR 51.308 - Methods of sampling and calculation of percentages.

Code of Federal Regulations, 2011 CFR

2011-01-01

..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation... where the minimum diameter of the smallest apple does not vary more than 1/2 inch from the minimum diameter of the largest apple, percentages shall be calculated on the basis of count. (b) In all other...

7 CFR 51.308 - Methods of sampling and calculation of percentages.

Code of Federal Regulations, 2010 CFR

2010-01-01

..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation... where the minimum diameter of the smallest apple does not vary more than 1/2 inch from the minimum diameter of the largest apple, percentages shall be calculated on the basis of count. (b) In all other...

75 FR 168 - Self-Regulatory Organizations; NYSE Arca, Inc.; Order Approving Proposed Rule Change Amending...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-01-04

... lower the minimum component stock weight requirement from 90% to 70% of the weight of the underlying... component stock trading volumes are determined on a global basis. Finally, as an option for meeting the... minimize potential manipulation. The Commission also believes that the proposed use of minimum notional...

29 CFR 1926.752 - Site layout, site-specific erection plan and construction sequence.

Code of Federal Regulations, 2011 CFR

2011-07-01

... standard test method of field-cured samples, either 75 percent of the intended minimum compressive design... the basis of an appropriate ASTM standard test method of field-cured samples, either 75 percent of the intended minimum compressive design strength or sufficient strength to support the loads imposed during...

29 CFR 1926.752 - Site layout, site-specific erection plan and construction sequence.

Code of Federal Regulations, 2013 CFR

2013-07-01

... standard test method of field-cured samples, either 75 percent of the intended minimum compressive design... the basis of an appropriate ASTM standard test method of field-cured samples, either 75 percent of the intended minimum compressive design strength or sufficient strength to support the loads imposed during...

29 CFR 1926.752 - Site layout, site-specific erection plan and construction sequence.

Code of Federal Regulations, 2012 CFR

2012-07-01

... standard test method of field-cured samples, either 75 percent of the intended minimum compressive design... the basis of an appropriate ASTM standard test method of field-cured samples, either 75 percent of the intended minimum compressive design strength or sufficient strength to support the loads imposed during...

29 CFR 1926.752 - Site layout, site-specific erection plan and construction sequence.

Code of Federal Regulations, 2010 CFR

2010-07-01

... standard test method of field-cured samples, either 75 percent of the intended minimum compressive design... the basis of an appropriate ASTM standard test method of field-cured samples, either 75 percent of the intended minimum compressive design strength or sufficient strength to support the loads imposed during...

29 CFR 1926.752 - Site layout, site-specific erection plan and construction sequence.

Code of Federal Regulations, 2014 CFR

2014-07-01

... standard test method of field-cured samples, either 75 percent of the intended minimum compressive design... the basis of an appropriate ASTM standard test method of field-cured samples, either 75 percent of the intended minimum compressive design strength or sufficient strength to support the loads imposed during...

5 CFR 551.601 - Minimum age standards.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 5 Administrative Personnel 1 2011-01-01 2011-01-01 false Minimum age standards. 551.601 Section... ADMINISTRATION UNDER THE FAIR LABOR STANDARDS ACT Child Labor § 551.601 Minimum age standards. (a) 16-year minimum age. The Act, in section 3(l), sets a general 16-year minimum age, which applies to all employment...

5 CFR 551.601 - Minimum age standards.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 5 Administrative Personnel 1 2014-01-01 2014-01-01 false Minimum age standards. 551.601 Section... ADMINISTRATION UNDER THE FAIR LABOR STANDARDS ACT Child Labor § 551.601 Minimum age standards. (a) 16-year minimum age. The Act, in section 3(l), sets a general 16-year minimum age, which applies to all employment...

5 CFR 551.601 - Minimum age standards.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 5 Administrative Personnel 1 2013-01-01 2013-01-01 false Minimum age standards. 551.601 Section... ADMINISTRATION UNDER THE FAIR LABOR STANDARDS ACT Child Labor § 551.601 Minimum age standards. (a) 16-year minimum age. The Act, in section 3(l), sets a general 16-year minimum age, which applies to all employment...

5 CFR 551.601 - Minimum age standards.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 5 Administrative Personnel 1 2012-01-01 2012-01-01 false Minimum age standards. 551.601 Section... ADMINISTRATION UNDER THE FAIR LABOR STANDARDS ACT Child Labor § 551.601 Minimum age standards. (a) 16-year minimum age. The Act, in section 3(l), sets a general 16-year minimum age, which applies to all employment...

Minimum Stocking Requirements for Retailers in the Special Supplemental Nutrition Program for Women, Infants, and Children: Disparities Across US States.

PubMed

Pelletier, Jennifer E; Schreiber, Liana R N; Laska, Melissa N

2017-07-01

To examine state variation in minimum stocking requirements for Special Supplemental Nutrition Program for Women, Infants, and Children (WIC)-authorized small food retailers. We obtained minimum stocking requirements for 50 states and the District of Columbia in 2017 from WIC Web pages or e-mail from the state WIC agency. We developed a coding protocol to compare minimum quantities and varieties required for 12 food and beverage categories. We calculated the median, range, and interquartile range for each measure. Nearly all states set minimum varieties and quantities of fruits and vegetables, 100% juice, whole grain-rich foods, breakfast cereal, milk, cheese, eggs, legumes, and peanut butter. Fewer states set requirements for canned fish, yogurt, and tofu. Most measures had a large range in minimum requirements (e.g., $8-$100 of fruits and vegetables, 60-144 oz of breakfast cereal). WIC-participating retailers must adhere to very different minimum stocking requirements across states, which may result in disparities in food and beverage products available to WIC recipients. Public Health Implications. The results provide benchmarks that can inform new local, state, and federal program and policy efforts to increase healthy food availability in retail settings.

Developing a pressure ulcer risk factor minimum data set and risk assessment framework.

PubMed

Coleman, Susanne; Nelson, E Andrea; Keen, Justin; Wilson, Lyn; McGinnis, Elizabeth; Dealey, Carol; Stubbs, Nikki; Muir, Delia; Farrin, Amanda; Dowding, Dawn; Schols, Jos M G A; Cuddigan, Janet; Berlowitz, Dan; Jude, Edward; Vowden, Peter; Bader, Dan L; Gefen, Amit; Oomens, Cees W J; Schoonhoven, Lisette; Nixon, Jane

2014-10-01

To agree a draft pressure ulcer risk factor Minimum Data Set to underpin the development of a new evidenced-based Risk Assessment Framework. A recent systematic review identified the need for a pressure ulcer risk factor Minimum Data Set and development and validation of an evidenced-based pressure ulcer Risk Assessment Framework. This was undertaken through the Pressure UlceR Programme Of reSEarch (RP-PG-0407-10056), funded by the National Institute for Health Research and incorporates five phases. This article reports phase two, a consensus study. Consensus study. A modified nominal group technique based on the Research and Development/University of California at Los Angeles appropriateness method. This incorporated an expert group, review of the evidence and the views of a Patient and Public Involvement service user group. Data were collected December 2010-December 2011. The risk factors and assessment items of the Minimum Data Set (including immobility, pressure ulcer and skin status, perfusion, diabetes, skin moisture, sensory perception and nutrition) were agreed. In addition, a draft Risk Assessment Framework incorporating all Minimum Data Set items was developed, comprising a two stage assessment process (screening and detailed full assessment) and decision pathways. The draft Risk Assessment Framework will undergo further design and pre-testing with clinical nurses to assess and improve its usability. It will then be evaluated in clinical practice to assess its validity and reliability. The Minimum Data Set could be used in future for large scale risk factor studies informing refinement of the Risk Assessment Framework. © 2014 The Authors. Journal of Advanced Nursing Published by John Wiley & Sons Ltd.

The Harmonizing Outcome Measures for Eczema (HOME) roadmap: a methodological framework to develop core sets of outcome measurements in dermatology.

PubMed

Schmitt, Jochen; Apfelbacher, Christian; Spuls, Phyllis I; Thomas, Kim S; Simpson, Eric L; Furue, Masutaka; Chalmers, Joanne; Williams, Hywel C

2015-01-01

Core outcome sets (COSs) are consensus-derived minimum sets of outcomes to be assessed in a specific situation. COSs are being increasingly developed to limit outcome-reporting bias, allow comparisons across trials, and strengthen clinical decision making. Despite the increasing interest in outcomes research, methods to develop COSs have not yet been standardized. The aim of this paper is to present the Harmonizing Outcomes Measures for Eczema (HOME) roadmap for the development and implementation of COSs, which was developed on the basis of our experience in the standardization of outcome measurements for atopic eczema. Following the establishment of a panel representing all relevant stakeholders and a research team experienced in outcomes research, the scope and setting of the core set should be defined. The next steps are the definition of a core set of outcome domains such as symptoms or quality of life, followed by the identification or development and validation of appropriate outcome measurement instruments to measure these core domains. Finally, the consented COS needs to be disseminated, implemented, and reviewed. We believe that the HOME roadmap is a useful methodological framework to develop COSs in dermatology, with the ultimate goal of better decision making and promoting patient-centered health care.

Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

PubMed

Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

2011-12-09

Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Reducing Tobacco Use and Access Through Strengthened Minimum Price Laws

PubMed Central

Pearson, Anne; Laird-Metke, Elisa; Ribisl, Kurt

2014-01-01

Higher prices reduce consumption and initiation of tobacco products. A minimum price law that establishes a high statutory minimum price and prohibits the industry’s discounting tactics for tobacco products is a promising pricing strategy as an alternative to excise tax increases. Although some states have adopted minimum price laws on the basis of statutorily defined price “markups” over the invoice price, existing state laws have been largely ineffective at increasing the retail price. We analyzed 3 new variations of minimum price laws that hold great potential for raising tobacco prices and reducing consumption: (1) a flat rate minimum price law similar to a recent enactment in New York City, (2) an enhanced markup law, and (3) a law that incorporates both elements. PMID:25121820

A Boltzmann machine for the organization of intelligent machines

NASA Technical Reports Server (NTRS)

Moed, Michael C.; Saridis, George N.

1989-01-01

In the present technological society, there is a major need to build machines that would execute intelligent tasks operating in uncertain environments with minimum interaction with a human operator. Although some designers have built smart robots, utilizing heuristic ideas, there is no systematic approach to design such machines in an engineering manner. Recently, cross-disciplinary research from the fields of computers, systems AI and information theory has served to set the foundations of the emerging area of the design of intelligent machines. Since 1977 Saridis has been developing an approach, defined as Hierarchical Intelligent Control, designed to organize, coordinate and execute anthropomorphic tasks by a machine with minimum interaction with a human operator. This approach utilizes analytical (probabilistic) models to describe and control the various functions of the intelligent machine structured by the intuitively defined principle of Increasing Precision with Decreasing Intelligence (IPDI) (Saridis 1979). This principle, even though resembles the managerial structure of organizational systems (Levis 1988), has been derived on an analytic basis by Saridis (1988). The purpose is to derive analytically a Boltzmann machine suitable for optimal connection of nodes in a neural net (Fahlman, Hinton, Sejnowski, 1985). Then this machine will serve to search for the optimal design of the organization level of an intelligent machine. In order to accomplish this, some mathematical theory of the intelligent machines will be first outlined. Then some definitions of the variables associated with the principle, like machine intelligence, machine knowledge, and precision will be made (Saridis, Valavanis 1988). Then a procedure to establish the Boltzmann machine on an analytic basis will be presented and illustrated by an example in designing the organization level of an Intelligent Machine. A new search technique, the Modified Genetic Algorithm, is presented and proved to converge to the minimum of a cost function. Finally, simulations will show the effectiveness of a variety of search techniques for the intelligent machine.

Scientific Terminology and Minimum Terms in Speech Communication: Some Philosophical Ramblings.

ERIC Educational Resources Information Center

Krivonos, Paul D.; Sussman, Lyle.

Philosophers of science have emphasized the need for primitive terms, or "givens," in the construction of theory for any discipline. While there are inherent dangers regarding the use of primitive terms, they can have great value in serving as the basis for minimum terms, which are primitive terms unique to a discipline. (Borrowed terms are those…

12 CFR Appendix A to Subpart A of... - Minimum Capital Components for Interest Rate and Foreign Exchange Rate Contracts

Code of Federal Regulations, 2011 CFR

2011-01-01

... interest rate and foreign exchange rate contracts are computed on the basis of the credit equivalent amounts of such contracts. Credit equivalent amounts are computed for each of the following off-balance... Equivalent Amounts a. The minimum capital components for interest rate and foreign exchange rate contracts...

76 FR 35503 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing of...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-17

... Price Reporting Authority (``OPRA''), the Consolidated Tape Association (``CTA'') tape and/or the Market... equal to $100. The minimum price variation shall be established on a class-by- class basis by the..., the proposal permits the Exchange to designate $0.01 as the minimum price variation for quotes and...

Basic primitives for molecular diagram sketching

PubMed Central

2010-01-01

A collection of primitive operations for molecular diagram sketching has been developed. These primitives compose a concise set of operations which can be used to construct publication-quality 2 D coordinates for molecular structures using a bare minimum of input bandwidth. The input requirements for each primitive consist of a small number of discrete choices, which means that these primitives can be used to form the basis of a user interface which does not require an accurate pointing device. This is particularly relevant to software designed for contemporary mobile platforms. The reduction of input bandwidth is accomplished by using algorithmic methods for anticipating probable geometries during the sketching process, and by intelligent use of template grafting. The algorithms and their uses are described in detail. PMID:20923555

Atomistic Modeling of Surface and Bulk Properties of Cu, Pd and the Cu-Pd System

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Garces, Jorge E.; Noebe, Ronald D.; Abel, Phillip; Mosca, Hugo O.; Gray, Hugh R. (Technical Monitor)

2002-01-01

The BFS (Bozzolo-Ferrante-Smith) method for alloys is applied to the study of the Cu-Pd system. A variety of issues are analyzed and discussed, including the properties of pure Cu or Pd crystals (surface energies, surface relaxations), Pd/Cu and Cu/Pd surface alloys, segregation of Pd (or Cu) in Cu (or Pd), concentration dependence of the lattice parameter of the high temperature fcc CuPd solid solution, the formation and properties of low temperature ordered phases, and order-disorder transition temperatures. Emphasis is made on the ability of the method to describe these properties on the basis of a minimum set of BFS universal parameters that uniquely characterize the Cu-Pd system.

On the physical basis of succussion.

PubMed

Torres, J L

2002-10-01

It is argued that succussion drives the homeopathic tincture undergoing potentisation to a turbulent regime, where vortices continually form and disappear, ranging in size from the linear extent of the container to a minimum scale determined by viscosity and the rate of energy dissipation. Input mechanical energy cascades down this population of eddies and becomes available at the microscopic level to perform work (chemical, electrical, etc). A structure generated in the tincture would be rupted by vortices smaller than it, and this sets definite limits on the strength of succussion, so the power input leads to larger vortices than the structures one is trying to create and preserve through potentisation. An experimental procedure to test this proposal is suggested, based on Rayleigh scattering.

An Examination of Sunspot Number Rates of Growth and Decay in Relation to the Sunspot Cycle

NASA Technical Reports Server (NTRS)

Wilson, Robert M.; Hathaway, David H.

2006-01-01

On the basis of annual sunspot number averages, sunspot number rates of growth and decay are examined relative to both minimum and maximum amplitudes and the time of their occurrences using cycles 12 through present, the most reliably determined sunspot cycles. Indeed, strong correlations are found for predicting the minimum and maximum amplitudes and the time of their occurrences years in advance. As applied to predicting sunspot minimum for cycle 24, the next cycle, its minimum appears likely to occur in 2006, especially if it is a robust cycle similar in nature to cycles 17-23.

46 CFR 153.370 - Minimum relief valve setting for ambient temperature cargo tanks.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 5 2014-10-01 2014-10-01 false Minimum relief valve setting for ambient temperature... temperature cargo tanks. The relief valve setting for a containment system that carries a cargo at ambient temperature must at least equal the cargo's vapor pressure at 46 °C (approx. 115 °F). [CGD 81-078, 50 FR 21173...

46 CFR 153.370 - Minimum relief valve setting for ambient temperature cargo tanks.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 5 2013-10-01 2013-10-01 false Minimum relief valve setting for ambient temperature... temperature cargo tanks. The relief valve setting for a containment system that carries a cargo at ambient temperature must at least equal the cargo's vapor pressure at 46 °C (approx. 115 °F). [CGD 81-078, 50 FR 21173...

46 CFR 153.370 - Minimum relief valve setting for ambient temperature cargo tanks.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 5 2012-10-01 2012-10-01 false Minimum relief valve setting for ambient temperature... temperature cargo tanks. The relief valve setting for a containment system that carries a cargo at ambient temperature must at least equal the cargo's vapor pressure at 46 °C (approx. 115 °F). [CGD 81-078, 50 FR 21173...

46 CFR 153.370 - Minimum relief valve setting for ambient temperature cargo tanks.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 5 2010-10-01 2010-10-01 false Minimum relief valve setting for ambient temperature... temperature cargo tanks. The relief valve setting for a containment system that carries a cargo at ambient temperature must at least equal the cargo's vapor pressure at 46 °C (approx. 115 °F). [CGD 81-078, 50 FR 21173...

46 CFR 153.370 - Minimum relief valve setting for ambient temperature cargo tanks.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 5 2011-10-01 2011-10-01 false Minimum relief valve setting for ambient temperature... temperature cargo tanks. The relief valve setting for a containment system that carries a cargo at ambient temperature must at least equal the cargo's vapor pressure at 46 °C (approx. 115 °F). [CGD 81-078, 50 FR 21173...

12 CFR 630.20 - Contents of the annual report to investors.

Code of Federal Regulations, 2012 CFR

2012-01-01

... data. At a minimum, furnish the following combined financial data of the System in comparative columnar... results of operations of System institutions, on a combined basis, for the comparative years required by...) Describe, on a comparative basis, changes in the major components of net interest income. Include a...

12 CFR 630.20 - Contents of the annual report to investors.

Code of Federal Regulations, 2014 CFR

2014-01-01

... data. At a minimum, furnish the following combined financial data of the System in comparative columnar... results of operations of System institutions, on a combined basis, for the comparative years required by...) Describe, on a comparative basis, changes in the major components of net interest income. Include a...

12 CFR 630.20 - Contents of the annual report to investors.

Code of Federal Regulations, 2010 CFR

2010-01-01

... data. At a minimum, furnish the following combined financial data of the System in comparative columnar... results of operations of System institutions, on a combined basis, for the comparative years required by...) Describe, on a comparative basis, changes in the major components of net interest income. Include a...

12 CFR 630.20 - Contents of the annual report to investors.

Code of Federal Regulations, 2011 CFR

2011-01-01

... data. At a minimum, furnish the following combined financial data of the System in comparative columnar... results of operations of System institutions, on a combined basis, for the comparative years required by...) Describe, on a comparative basis, changes in the major components of net interest income. Include a...

12 CFR 630.20 - Contents of the annual report to investors.

Code of Federal Regulations, 2013 CFR

2013-01-01

... data. At a minimum, furnish the following combined financial data of the System in comparative columnar... results of operations of System institutions, on a combined basis, for the comparative years required by...) Describe, on a comparative basis, changes in the major components of net interest income. Include a...

29 CFR 780.303 - Exemption applicable on employee basis.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Employment in Agriculture That Is Exempted From the Minimum Wage and Overtime Pay Requirements Under Section... 29 Labor 3 2010-07-01 2010-07-01 false Exemption applicable on employee basis. 780.303 Section 780.303 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR...

Correlation consistent basis sets for the atoms In–Xe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahler, Andrew; Wilson, Angela K., E-mail: akwilson@unt.edu

In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

Setting a national minimum standard for health benefits: how do state benefit mandates compare with benefits in large-group plans?

PubMed

Frey, Allison; Mika, Stephanie; Nuzum, Rachel; Schoen, Cathy

2009-06-01

Many proposed health insurance reforms would establish a federal minimum benefit standard--a baseline set of benefits to ensure that people have adequate coverage and financial protection when they purchase insurance. Currently, benefit mandates are set at the state level; these vary greatly across states and generally target specific areas rather than set an overall standard for what qualifies as health insurance. This issue brief considers what a broad federal minimum standard might look like by comparing existing state benefit mandates with the services and providers covered under the Federal Employees Health Benefits Program (FEHBP) Blue Cross and Blue Shield standard benefit package, an example of minimum creditable coverage that reflects current standard practice among employer-sponsored health plans. With few exceptions, benefits in the FEHBP standard option either meet or exceed those that state mandates require-indicating that a broad-based national benefit standard would include most existing state benefit mandates.

Information management for aged care provision in Australia: development of an aged care minimum dataset and strategies to improve quality and continuity of care.

PubMed

Davis, Jenny; Morgans, Amee; Burgess, Stephen

2016-04-01

Efficient information systems support the provision of multi-disciplinary aged care and a variety of organisational purposes, including quality, funding, communication and continuity of care. Agreed minimum data sets enable accurate communication across multiple care settings. However, in aged care multiple and poorly integrated data collection frameworks are commonly used for client assessment, government reporting and funding purposes. To determine key information needs in aged care settings to improve information quality, information transfer, safety, quality and continuity of care to meet the complex needs of aged care clients. Modified Delphi methods involving five stages were employed by one aged care provider in Victoria, Australia, to establish stakeholder consensus for a derived minimum data set and address barriers to data quality. Eleven different aged care programs were identified; with five related data dictionaries, three minimum data sets, five program standards or quality frameworks. The remaining data collection frameworks related to diseases classification, funding, service activity reporting, and statistical standards and classifications. A total of 170 different data items collected across seven internal information systems were consolidated to a derived set of 60 core data items and aligned with nationally consistent data collection frameworks. Barriers to data quality related to inconsistencies in data items, staff knowledge, workflow, system access and configuration. The development an internal aged care minimum data set highlighted the critical role of primary data quality in the upstream and downstream use of client information; and presents a platform to build national consistency across the sector.

Setting Standards for Minimum Competency Tests.

ERIC Educational Resources Information Center

Mehrens, William A.

Some general questions about minimum competency tests are discussed, and various methods of setting standards are reviewed with major attention devoted to those methods used for dichotomizing a continuum. Methods reviewed under the heading of Absolute Judgments of Test Content include Nedelsky's, Angoff's, Ebel's, and Jaeger's. These methods are…

Composition and antimicrobial properties of essential oils of four Mediterranean Lamiaceae.

PubMed

Panizzi, L; Flamini, G; Cioni, P L; Morelli, I

1993-08-01

Essential oils from Satureja montana L., Rosmarinus officinalis L., Thymus vulgaris L., and Calamintha nepeta (L.) Savi, were chemically analysed and their antimicrobial and fungicide activities evaluated on the basis of their minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). All four oils have a biotoxic effect, the most active being those from Calamintha and Thymus.

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

Evaluating structures, properties and vibrational and electronic spectra of the potassium 2-isonicotinoyltrifluoroborate salt

NASA Astrophysics Data System (ADS)

Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

2018-07-01

The potassium 2-isonicotinoyltrifluorborate salt has been characterized by using FT-IR, FT-Raman and UV-Visible spectroscopies while its structural properties were studied by using B3LYP/6-31G* and B3LYP/6-311++G** calculations in gas and aqueous solution phases. Four conformers with CS and C1 symmetries were found in the potential energy surfaces but only one of them presents the minimum energy. Two dimeric species of this salt were also optimized in accordance to the layered architectures suggested for trifluoroborate potassium salts in the solid phase. Here, the experimental Raman bands at 796, 748 and 676 cm-1 clearly support the presence of both dimers. On the other hand, the 2-isonicotinoyltrifluorborate anion was optimized because its presence is expected in solution. Reasonable correlations were observed between the predicted FTIR, Raman and UV-visible spectra with the corresponding experimental ones. The solvation energies for the salt in aqueous solution were predicted by using both methods. Here, it is observed that the change of furane by pyridine ring generates an increase in the solvation energies of the potassium 2-isonicotinoyltrifluorborate salt in relation to potassium 3-furoyltrifluoroborate salt. The study of the charges has revealed that there is an effect of the size of the basis set on the Mulliken charges while the AIM analyses suggest that the F⋯H and O⋯K interactions are also strongly dependent of the medium and the size of the basis sets. The bond orders for the F and K atoms evidence their higher ionic characteristics in solution with both basis sets. The NBO and AIM results clearly support the higher stability of this salt in both media. The studies by using the frontier orbitals indicate that the change of furane by pyridine ring decreases the reactivity of this salt by using 6-31G* basis set but increases when the other one is employed. Another effect of change of furane by pyridine ring is observed in the increase of the f(νCdbnd O) and f(νBF3) force constants. In addition, the force fields for the salt in both media were reported together to their complete vibrational assignments and force constants by using both levels of theory.

Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

DOE PAGES

Ayouz, Mehdi; Babikov, Dmitri

2012-01-01

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added tomore » the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.« less

Min-max hyperellipsoidal clustering for anomaly detection in network security.

PubMed

Sarasamma, Suseela T; Zhu, Qiuming A

2006-08-01

A novel hyperellipsoidal clustering technique is presented for an intrusion-detection system in network security. Hyperellipsoidal clusters toward maximum intracluster similarity and minimum intercluster similarity are generated from training data sets. The novelty of the technique lies in the fact that the parameters needed to construct higher order data models in general multivariate Gaussian functions are incrementally derived from the data sets using accretive processes. The technique is implemented in a feedforward neural network that uses a Gaussian radial basis function as the model generator. An evaluation based on the inclusiveness and exclusiveness of samples with respect to specific criteria is applied to accretively learn the output clusters of the neural network. One significant advantage of this is its ability to detect individual anomaly types that are hard to detect with other anomaly-detection schemes. Applying this technique, several feature subsets of the tcptrace network-connection records that give above 95% detection at false-positive rates below 5% were identified.

Theoretical Foundation of the RelTime Method for Estimating Divergence Times from Variable Evolutionary Rates

PubMed Central

Tamura, Koichiro; Tao, Qiqing; Kumar, Sudhir

2018-01-01

Abstract RelTime estimates divergence times by relaxing the assumption of a strict molecular clock in a phylogeny. It shows excellent performance in estimating divergence times for both simulated and empirical molecular sequence data sets in which evolutionary rates varied extensively throughout the tree. RelTime is computationally efficient and scales well with increasing size of data sets. Until now, however, RelTime has not had a formal mathematical foundation. Here, we show that the basis of the RelTime approach is a relative rate framework (RRF) that combines comparisons of evolutionary rates in sister lineages with the principle of minimum rate change between evolutionary lineages and their respective descendants. We present analytical solutions for estimating relative lineage rates and divergence times under RRF. We also discuss the relationship of RRF with other approaches, including the Bayesian framework. We conclude that RelTime will be useful for phylogenies with branch lengths derived not only from molecular data, but also morphological and biochemical traits. PMID:29893954

A minimum set of ancestry informative markers for determining admixture proportions in a mixed American population: the Brazilian set

PubMed Central

Santos, Hadassa C; Horimoto, Andréa V R; Tarazona-Santos, Eduardo; Rodrigues-Soares, Fernanda; Barreto, Mauricio L; Horta, Bernardo L; Lima-Costa, Maria F; Gouveia, Mateus H; Machado, Moara; Silva, Thiago M; Sanches, José M; Esteban, Nubia; Magalhaes, Wagner CS; Rodrigues, Maíra R; Kehdy, Fernanda S G; Pereira, Alexandre C

2016-01-01

The Brazilian population is considered to be highly admixed. The main contributing ancestral populations were European and African, with Amerindians contributing to a lesser extent. The aims of this study were to provide a resource for determining and quantifying individual continental ancestry using the smallest number of SNPs possible, thus allowing for a cost- and time-efficient strategy for genomic ancestry determination. We identified and validated a minimum set of 192 ancestry informative markers (AIMs) for the genetic ancestry determination of Brazilian populations. These markers were selected on the basis of their distribution throughout the human genome, and their capacity of being genotyped on widely available commercial platforms. We analyzed genotyping data from 6487 individuals belonging to three Brazilian cohorts. Estimates of individual admixture using this 192 AIM panels were highly correlated with estimates using ~370 000 genome-wide SNPs: 91%, 92%, and 74% of, respectively, African, European, and Native American ancestry components. Besides that, 192 AIMs are well distributed among populations from these ancestral continents, allowing greater freedom in future studies with this panel regarding the choice of reference populations. We also observed that genetic ancestry inferred by AIMs provides similar association results to the one obtained using ancestry inferred by genomic data (370 K SNPs) in a simple regression model with rs1426654, related to skin pigmentation, genotypes as dependent variable. In conclusion, these markers can be used to identify and accurately quantify ancestry of Latin Americans or US Hispanics/Latino individuals, in particular in the context of fine-mapping strategies that require the quantification of continental ancestry in thousands of individuals. PMID:26395555

77 FR 47851 - Agency Information Collection Activities: Proposed Collection; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-10

... Collection: Minimum Data Set for Medicaid Incentives for Prevention of Chronic Diseases Program Grantees; Use... collection, the MIPCD Minimum Data Set (MDS), is intended to collect data for program performance monitoring and evaluation. The MDS is a secondary data collection that assembles information already collected by...

77 FR 64343 - Agency Information Collection Activities: Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-19

... Information Collection Request: New collection; Title of Information Collection: Minimum Data Set for Medicaid... National Registry of Evidence-Based Programs. The proposed information collection, the MIPCD Minimum Data Set (MDS), is intended to collect data for program performance monitoring and evaluation. The MDS is a...

29 CFR 548.200 - Requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... and preserve for an employee compensated for overtime hours on the basis of a basic rate are described... the employee as a basis for computing daily overtime. 4 Thus, a method rather than a specific rate is... his basic rate. 4 See § 548.302. 5 See § 548.304. (c) Minimum wage. The employee's average hourly...

42 CFR 422.382 - Minimum net worth amount.

Code of Federal Regulations, 2010 CFR

2010-10-01

... amount equal to the sum of— (i) Eight percent of annual health care expenditures paid on a non-capitated basis to non-affiliated providers; and (ii) Four percent of annual health care expenditures paid on a capitated basis to non-affiliated providers plus annual health care expenditures paid on a non-capitated...

42 CFR 422.382 - Minimum net worth amount.

Code of Federal Regulations, 2011 CFR

2011-10-01

... amount equal to the sum of— (i) Eight percent of annual health care expenditures paid on a non-capitated basis to non-affiliated providers; and (ii) Four percent of annual health care expenditures paid on a capitated basis to non-affiliated providers plus annual health care expenditures paid on a non-capitated...

42 CFR 422.382 - Minimum net worth amount.

Code of Federal Regulations, 2012 CFR

2012-10-01

... amount equal to the sum of— (i) Eight percent of annual health care expenditures paid on a non-capitated basis to non-affiliated providers; and (ii) Four percent of annual health care expenditures paid on a capitated basis to non-affiliated providers plus annual health care expenditures paid on a non-capitated...

42 CFR 422.382 - Minimum net worth amount.

Code of Federal Regulations, 2013 CFR

2013-10-01

... amount equal to the sum of— (i) Eight percent of annual health care expenditures paid on a non-capitated basis to non-affiliated providers; and (ii) Four percent of annual health care expenditures paid on a capitated basis to non-affiliated providers plus annual health care expenditures paid on a non-capitated...

29 CFR 780.314 - Operations customarily * * * paid on a piece rate basis * * *.

Code of Federal Regulations, 2010 CFR

2010-07-01

... FAIR LABOR STANDARDS ACT Employment in Agriculture That Is Exempted From the Minimum Wage and Overtime... 29 Labor 3 2010-07-01 2010-07-01 false Operations customarily * * * paid on a piece rate basis * * *. 780.314 Section 780.314 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Neaton, Jeffrey B.

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methodsmore » and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.« less

An ILP based memetic algorithm for finding minimum positive influence dominating sets in social networks

NASA Astrophysics Data System (ADS)

Lin, Geng; Guan, Jian; Feng, Huibin

2018-06-01

The positive influence dominating set problem is a variant of the minimum dominating set problem, and has lots of applications in social networks. It is NP-hard, and receives more and more attention. Various methods have been proposed to solve the positive influence dominating set problem. However, most of the existing work focused on greedy algorithms, and the solution quality needs to be improved. In this paper, we formulate the minimum positive influence dominating set problem as an integer linear programming (ILP), and propose an ILP based memetic algorithm (ILPMA) for solving the problem. The ILPMA integrates a greedy randomized adaptive construction procedure, a crossover operator, a repair operator, and a tabu search procedure. The performance of ILPMA is validated on nine real-world social networks with nodes up to 36,692. The results show that ILPMA significantly improves the solution quality, and is robust.

An algorithm for minimum-cost set-point ordering in a cryogenic wind tunnel

NASA Technical Reports Server (NTRS)

Tripp, J. S.

1981-01-01

An algorithm for minimum cost ordering of set points in a cryogenic wind tunnel is developed. The procedure generates a matrix of dynamic state transition costs, which is evaluated by means of a single-volume lumped model of the cryogenic wind tunnel and the use of some idealized minimum-costs, which is evaluated by means of a single-volume lumped model of the cryogenic wind tunnel and the use of some idealized minimum-cost state-transition control strategies. A branch and bound algorithm is employed to determine the least costly sequence of state transitions from the transition-cost matrix. Some numerical results based on data for the National Transonic Facility are presented which show a strong preference for state transitions that consume to coolant. Results also show that the choice of the terminal set point in an open odering can produce a wide variation in total cost.

The Evolution of Universe as Splitting of the ``Non Existing'' and Space-Time Expansion

NASA Astrophysics Data System (ADS)

Nassikas, A. A.

2010-09-01

The purpose of this paper is to show that the creation of Universe can be regarded as a splitting process of the ``non existing'', ``where'' there is no space-time and that the expansion of Universe is due to the compatibility between the stochastic-quantum space-time created and the surrounding ``non existing''. In this way it is not required that space time should pre-exist in contrast, as it can be shown, to the Universe creation from vacuum theory. The present point of view can be derived on the basis of a Minimum Contradictions Physics according to which stochastic-quantum space-time is matter itself; there are (g)-mass and (em)-charge space-time which interact-communicate through photons [(g) or (em) particles with zero rest mass]. This point of view is compatible to the present knowledge of CERN and Fermi Lab experiments as well as to the neutron synthesis according to Rutherford, experimentally verified and theoretically explained through Hadronic Mechanics by R. M. Santilli. On the basis of the Minimum Contradictions Physics a quantum gravity formula is derived which implies either positive or negative gravitational acceleration; thus, bodies can be attracted while Universe can be expanded. Minimum Contradictions Physics, under certain simplifications, is compatible to Newton Mechanics, Relativity Theory and QM. This physics is compatible to language through which it is stated. On this basis the physical laws are the principles of language i.e.: the Classical Logic, the Sufficient Reason Principle the Communication Anterior-Posterior Axiom and the Claim for Minimum Contradictions; according to a theorem contradictions cannot be vanished.

17 CFR 240.15c3-1f - Optional market and credit risk requirements for OTC derivatives dealers (Appendix F to 17 CFR...

Code of Federal Regulations, 2013 CFR

2013-04-01

... observations cannot be less than six months. Historical data sets must be updated at least every three months... quantitative aspects of the model which at a minimum must adhere to the criteria set forth in paragraph (e) of..., a description of how its own theoretical pricing model contains the minimum pricing factors set...

Structure and NMR spectra of some [2.2]paracyclophanes. The dilemma of [2.2]paracyclophane symmetry.

PubMed

Dodziuk, Helena; Szymański, Sławomir; Jaźwiński, Jarosław; Ostrowski, Maciej; Demissie, Taye Beyene; Ruud, Kenneth; Kuś, Piotr; Hopf, Henning; Lin, Shaw-Tao

2011-09-29

Density functional theory (DFT) quantum chemical calculations of the structure and NMR parameters for highly strained hydrocarbon [2.2]paracyclophane 1 and its three derivatives are presented. The calculated NMR parameters are compared with the experimental ones. By least-squares fitting of the (1)H spectra, almost all J(HH) coupling constants could be obtained with high accuracy. Theoretical vicinal J(HH) couplings in the aliphatic bridges, calculated using different basis sets (6-311G(d,p), and Huz-IV) reproduce the experimental values with essentially the same root-mean-square (rms) error of about 1.3 Hz, regardless of the basis set used. These discrepancies could be in part due to a considerable impact of rovibrational effects on the observed J(HH) couplings, since the latter show a measurable dependence on temperature. Because of the lasting literature controversies concerning the symmetry of parent compound 1, D(2h) versus D(2), a critical analysis of the relevant literature data is carried out. The symmetry issue is prone to confusion because, according to some literature claims, the two hypothetical enantiomeric D(2) structures of 1 could be separated by a very low energy barrier that would explain the occurrence of rovibrational effects on the observed vicinal J(HH) couplings. However, the D(2h) symmetry of 1 with a flat energy minimum could also account for these effects.

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties

NASA Astrophysics Data System (ADS)

Sienkiewicz-Gromiuk, Justyna

2018-01-01

The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state. The detailed vibrational interpretation of experimental infrared and Raman bands was performed on the basis of theoretically simulated ESFF-scaled wavenumbers calculated for the monomer and dimer structures of Hbta. The electronic characteristics of Hbta is also presented in terms of Mulliken atomic charges, frontier molecular orbitals and global reactivity descriptors. Additionally, the MEP and ESP surfaces were computed to predict coordination sites for potential metal complex formation.

Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.

PubMed

Langner, Karol M; Kedzierski, Pawel; Sokalski, W Andrzej; Leszczynski, Jerzy

2006-05-18

On the basis of the crystallographic structures of three nucleic acid intercalation complexes involving ethidium and proflavine, we have analyzed the interaction energies between intercalator chromophores and their four nearest bases, using a hybrid variation-perturbation method at the second-order Møller-Plesset theory level (MP2) with a 6-31G(d,p) basis set. A total MP2 interaction energy minimum precisely reproduces the crystallographic position of the ethidium chromophore in the intercalation plane between UA/AU bases. The electrostatic component constitutes the same fraction of the total energy for all three studied structures. The multipole electrostatic interaction energy, calculated from cumulative atomic multipole moments (CAMMs), was found to converge only after including components above the fifth order. CAMM interaction surfaces, calculated on grids in the intercalation planes of these structures, reasonably reproduce the alignment of intercalators in crystal structures; they exhibit additional minima in the direction of the DNA grooves, however, which also need to be examined at higher theory levels if no crystallographic data are given.

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

We derive a local basis equation which may be used to determine the orbitals of a group of electrons in a system when the orbitals of that group are represented by a group basis set, i.e., not the basis set one would normally use but a subset suited to a specific electronic group. The group orbitals determined by the local basis equation minimize the energy of a system when a group basis set is used and the orbitals of other groups are frozen. In contrast, under the constraint of a group basis set, the group orbitals satisfying the Huzinaga equation do not minimize the energy. In a test of the local basis equation on HCl, the group basis set included only 12 of the 21 functions in a basis set one might ordinarily use, but the calculated active orbital energies were within 0.001 hartree of the values obtained by solving the Hartree-Fock-Roothaan (HFR) equation using all 21 basis functions. The total energy found was just 0.003 hartree higher than the HFR value. The errors with the group basis set approximation to the Huzinaga equation were larger by over two orders of magnitude. Similar results were obtained for PCl(3) with the group basis approximation. Retaining more basis functions allows an even higher accuracy as shown by the perfect reproduction of the HFR energy of HCl with 16 out of 21 basis functions in the valence basis set. When the core basis set was also truncated then no additional error was introduced in the calculations performed for HCl with various basis sets. The same calculations with fixed core orbitals taken from isolated heavy atoms added a small error of about 10(-4) hartree. This offers a practical way to calculate wave functions with predetermined fixed core and reduced base valence orbitals at reduced computational costs. The local basis equation can also be used to combine the above approximations with the assignment of local basis sets to groups of localized valence molecular orbitals and to derive a priori localized orbitals. An appropriately chosen localization and basis set assignment allowed a reproduction of the energy of n-hexane with an error of 10(-5) hartree, while the energy difference between its two conformers was reproduced with a similar accuracy for several combinations of localizations and basis set assignments. These calculations include localized orbitals extending to 4-5 heavy atoms and thus they require to solve reduced dimension secular equations. The dimensions are not expected to increase with increasing system size and thus the local basis equation may find use in linear scaling electronic structure calculations.

Employment Effects of Minimum and Subminimum Wages. Recent Evidence.

ERIC Educational Resources Information Center

Neumark, David

Using a specially constructed panel data set on state minimum wage laws and labor market conditions, Neumark and Wascher (1992) presented evidence that countered the claim that minimum wages could be raised with no cost to employment. They concluded that estimates indicating that minimum wages reduced employment on the order of 1-2 percent for a…

Determination of Minimum Data Set (MSD) in Echocardiography Reporting System to Exchange with Iran's Electronic Health Record (EHR) System.

PubMed

Mahmoudvand, Zahra; Kamkar, Mehran; Shahmoradi, Leila; Nejad, Ahmadreza Farzaneh

2016-04-01

Determination of minimum data set (MDS) in echocardiography reports is necessary for documentation and putting information in a standard way, and leads to the enhancement of electrocardiographic studies through having access to precise and perfect reports and also to the development of a standard database for electrocardiographic reports. to determine the minimum data set of echocardiography reporting system to exchange with Iran's electronic health record (EHR) system. First, a list of minimum data set was prepared after reviewing texts and studying cardiac patients' records. Then, to determine the content validity of the prepared MDS, the expert views of 10 cardiologists and 10 health information management (HIM) specialists were obtained; to estimate the reliability of the set, test-retest method was employed. Finally, the data were analyzed using SPSS software. The highest degree of consensus was found for the following MDSs: patient's name and family name (5), accepting doctor's name and family name, familial death records due to cardiac disorders, the image identification code, mitral valve, aortic valve, tricuspid valve, pulmonary valve, left ventricle, hole, atrium valve, Doppler examination of ventricular and atrial movement models and diagnoses with an average of. To prepare a model of echocardiography reporting system to exchange with EHR system, creation a standard data set is the vital point. Therefore, based on the research findings, the minimum reporting system data to exchange with Iran's electronic health record system include information on entity, management, medical record, carried-out acts, and the main content of the echocardiography report, which the planners of reporting system should consider.

Accurate Methods for Large Molecular Systems (Preprint)

DTIC Science & Technology

2009-01-06

tensor, EFP calculations are basis set dependent. The smallest recommended basis set is 6- 31++G( d , p )52 The dependence of the computational cost of...and second order perturbation theory (MP2) levels with the 6-31G( d , p ) basis set. Additional SFM tests are presented for a small set of alpha...helices using the 6-31++G( d , p ) basis set. The larger 6-311++G(3df,2p) basis set is employed for creating all EFPs used for non- bonded interactions, since

Dynamic Obstacle Avoidance for Unmanned Underwater Vehicles Based on an Improved Velocity Obstacle Method

PubMed Central

Zhang, Wei; Wei, Shilin; Teng, Yanbin; Zhang, Jianku; Wang, Xiufang; Yan, Zheping

2017-01-01

In view of a dynamic obstacle environment with motion uncertainty, we present a dynamic collision avoidance method based on the collision risk assessment and improved velocity obstacle method. First, through the fusion optimization of forward-looking sonar data, the redundancy of the data is reduced and the position, size and velocity information of the obstacles are obtained, which can provide an accurate decision-making basis for next-step collision avoidance. Second, according to minimum meeting time and the minimum distance between the obstacle and unmanned underwater vehicle (UUV), this paper establishes the collision risk assessment model, and screens key obstacles to avoid collision. Finally, the optimization objective function is established based on the improved velocity obstacle method, and a UUV motion characteristic is used to calculate the reachable velocity sets. The optimal collision speed of UUV is searched in velocity space. The corresponding heading and speed commands are calculated, and outputted to the motion control module. The above is the complete dynamic obstacle avoidance process. The simulation results show that the proposed method can obtain a better collision avoidance effect in the dynamic environment, and has good adaptability to the unknown dynamic environment. PMID:29186878

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

DOE PAGES

Xu, Xuefei; Zheng, Jingjing; Yang, Ke R.; ...

2014-10-27

We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The calculations are based on full-dimensional anchor-points reactive potential surfaces and state couplings fit to electronic structure calculations including dynamical correlation with an augmented correlation-consistent polarized valence double-ζ basis set. The calculations successfully reproduce the experimentally observed bimodal character of the total kinetic energy release spectra and confirm the interpretation of the most recent experiments that the photodissociation process is dominated by tunneling. Analysis of the trajectories uncovers an unexpected dissociation pathway for one quantum excitation of the O–H stretching mode of the S 1more » state, namely, tunneling in a coherent mixture of states starting in a smaller R OH (~0.9–1.0 Å) region than has previously been invoked. The simulations also show that most trajectories do not pass close to the S 1–S 2 conical intersection (they have a minimum gap greater than 0.6 eV), they provide statistics on the out-of-plane angles at the locations of the minimum energy adiabatic gap, and they reveal information about which vibrational modes are most highly activated in the products.« less

[Virtual screening of anti-angiogenesis flavonoids from Sophora flavescens].

PubMed

Chen, Xi-Xin; Liu, Yi; Huang, Rong; Zhao, Lin-Lin; Chen, Lei; Wang, Shu-Mei

2017-03-01

Angiogenesis is a dynamic, multi-step process. It is known that about 70 diseases are related to angiogenesis. Both the experimental and the literature reports showed that Sophora flavescens inhibit angiogenesis significantly, but the material basis and the mechanism of action have not been clear. In this study, molecular docking was used for screening of anti-angiogenesis flavonoids from the roots of S. flavescens. One handred and twenty-six flavonoids selected from S. flavescens were screened in the docking ligand database with six targets(VEGF-a,TEK,KDR,Flt1,FGFR1 and FGFR2) as the receptors. In addition, the small-molecule approved drugs of targets from DrugBank database were set as a reference with minimum score of each target's approved drugs as threshold. The LibDock module in Discovery Studio 2.5 (DS2.5) software was applied to screen the compounds. As a result, 37 compounds were screened out that their scores were higher than the minimum score of approved drugs as well as being in the top of 10%. At last the mechanism of flavonoids anti-angiogenesis was preliminarily revealed, which provided a new method for the development of angiogenesis inhibitor drugs. Copyright© by the Chinese Pharmaceutical Association.

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

PubMed

Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

2011-06-07

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

Anesthesiologists' perceptions of minimum acceptable work habits of nurse anesthetists.

PubMed

Logvinov, Ilana I; Dexter, Franklin; Hindman, Bradley J; Brull, Sorin J

2017-05-01

Work habits are non-technical skills that are an important part of job performance. Although non-technical skills are usually evaluated on a relative basis (i.e., "grading on a curve"), validity of evaluation on an absolute basis (i.e., "minimum passing score") needs to be determined. Survey and observational study. None. None. The theme of "work habits" was assessed using a modification of Dannefer et al.'s 6-item scale, with scores ranging from 1 (lowest performance) to 5 (highest performance). E-mail invitations were sent to all consultant and fellow anesthesiologists at Mayo Clinic in Florida, Arizona, and Minnesota. Because work habits expectations can be generational, the survey was designed for adjustment based on all invited (responding or non-responding) anesthesiologists' year of graduation from residency. The overall mean±standard deviation of the score for anesthesiologists' minimum expectations of nurse anesthetists' work habits was 3.64±0.66 (N=48). Minimum acceptable scores were correlated with the year of graduation from anesthesia residency (linear regression P=0.004). Adjusting for survey non-response using all N=207 anesthesiologists, the mean of the minimum acceptable work habits adjusted for year of graduation was 3.69 (standard error 0.02). The minimum expectations for nurse anesthetists' work habits were compared with observational data obtained from the University of Iowa. Among 8940 individual nurse anesthetist work habits scores, only 2.6% were <3.69. All N=65 of the Iowa nurse anesthetists' mean work habits scores were significantly greater than the Mayo estimate (3.69) for the minimum expectations; all P<0.00024. Our results suggest that routinely evaluated work habits of nurse anesthetists within departments should not be compared with an appropriate minimum score (i.e., of 3.69). Instead, work habits scores should be analyzed based on relative reporting among anesthetists. Copyright © 2017 Elsevier Inc. All rights reserved.

Ultra-Broad-Band Optical Parametric Amplifier or Oscillator

NASA Technical Reports Server (NTRS)

Strekalov, Dmitry; Matsko, Andrey; Savchenkov, Anatolly; Maleki, Lute

2009-01-01

A concept for an ultra-broad-band optical parametric amplifier or oscillator has emerged as a by-product of a theoretical study in fundamental quantum optics. The study was originally intended to address the question of whether the two-photon temporal correlation function of light [in particular, light produced by spontaneous parametric down conversion (SPDC)] can be considerably narrower than the inverse of the spectral width (bandwidth) of the light. The answer to the question was found to be negative. More specifically, on the basis of the universal integral relations between the quantum two-photon temporal correlation and the classical spectrum of light, it was found that the lower limit of two-photon correlation time is set approximately by the inverse of the bandwidth. The mathematical solution for the minimum two-photon correlation time also provides the minimum relative frequency dispersion of the down-converted light components; in turn, the minimum relative frequency dispersion translates to the maximum bandwidth, which is important for the design of an ultra-broad-band optical parametric oscillator or amplifier. In the study, results of an analysis of the general integral relations were applied in the case of an optically nonlinear, frequency-dispersive crystal in which SPDC produces collinear photons. Equations were found for the crystal orientation and pump wavelength, specific for each parametric-down-converting crystal, that eliminate the relative frequency dispersion of collinear degenerate (equal-frequency) signal and idler components up to the fourth order in the frequency-detuning parameter

Ab initio/DFT/GIAO-CCSD(T) calculational study of the t-butyl cation: comparison of experimental data with structures, energetics, IR vibrational frequencies, and 13C NMR chemical shifts indicating preferred C(s) conformation.

PubMed

Rasul, Golam; Chen, Jonathan L; Prakash, G K Surya; Olah, George A

2009-06-18

The C(s) conformation of the tert-butyl cation 3 was established to be the preferred global energy minimum using a combination of ab initio, DFT, and CCSD(T) methodology with correlation-consistent basis sets. The potential energy surface of methyl rotation involving the C(3v), C(s), and C(3h) forms, however, in accord with previous studies, is quite flat. The computed IR absorptions of 3 indicate that it has the greatest degree of electron donation from C-H bonds into the C(+)-C bonds. The experimental (13)C NMR chemical shifts also agree very well with the experimental data.

Potential energy surface and vibrational band origins of the triatomic lithium cation

NASA Astrophysics Data System (ADS)

Searles, Debra J.; Dunne, Simon J.; von Nagy-Felsobuki, Ellak I.

The 104 point CISD Li +3 potential energy surface and its analytical representation is reported. The calculations predict the minimum energy geometry to be an equilateral triangle of side RLiLi = 3.0 Å and of energy - 22.20506 E h. A fifth-order Morse—Dunham type analytical force field is used in the Carney—Porter normal co-ordinate vibrational Hamiltonian, the corresponding eigenvalue problem being solved variationally using a 560 configurational finite-element basis set. The predicted assignment of the vibrational band origins is in accord with that reported for H +3. Moreover, for 6Li +3 and 7Li +3 the lowest i.r. accessible band origin is the overlineν0,1,±1 predicted to be at 243.6 and 226.0 cm -1 respectively.

High-level waste tank farm set point document

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anthony, J.A. III

1995-01-15

Setpoints for nuclear safety-related instrumentation are required for actions determined by the design authorization basis. Minimum requirements need to be established for assuring that setpoints are established and held within specified limits. This document establishes the controlling methodology for changing setpoints of all classifications. The instrumentation under consideration involve the transfer, storage, and volume reduction of radioactive liquid waste in the F- and H-Area High-Level Radioactive Waste Tank Farms. The setpoint document will encompass the PROCESS AREA listed in the Safety Analysis Report (SAR) (DPSTSA-200-10 Sup 18) which includes the diversion box HDB-8 facility. In addition to the PROCESS AREASmore » listed in the SAR, Building 299-H and the Effluent Transfer Facility (ETF) are also included in the scope.« less

17 CFR 240.15c3-1f - Optional market and credit risk requirements for OTC derivatives dealers (Appendix F to 17 CFR...

Code of Federal Regulations, 2014 CFR

2014-04-01

... less than six months. Historical data sets must be updated at least every three months and reassessed... model which at a minimum must adhere to the criteria set forth in paragraph (e) of this Appendix F. The... theoretical pricing model contains the minimum pricing factors set forth in Appendix A (§ 240.15c3-1a). The...

Minimum time and fuel flight profiles for an F-15 airplane with a Highly Integrated Digital Electronic Control (HIDEC) system

NASA Technical Reports Server (NTRS)

Haering, E. A., Jr.; Burcham, F. W., Jr.

1984-01-01

A simulation study was conducted to optimize minimum time and fuel consumption paths for an F-15 airplane powered by two F100 Engine Model Derivative (EMD) engines. The benefits of using variable stall margin (uptrim) to increase performance were also determined. This study supports the NASA Highly Integrated Digital Electronic Control (HIDEC) program. The basis for this comparison was minimum time and fuel used to reach Mach 2 at 13,716 m (45,000 ft) from the initial conditions of Mach 0.15 at 1524 m (5000 ft). Results were also compared to a pilot's estimated minimum time and fuel trajectory determined from the F-15 flight manual and previous experience. The minimum time trajectory took 15 percent less time than the pilot's estimate for the standard EMD engines, while the minimum fuel trajectory used 1 percent less fuel than the pilot's estimate for the minimum fuel trajectory. The F-15 airplane with EMD engines and uptrim, was 23 percent faster than the pilot's estimate. The minimum fuel used was 5 percent less than the estimate.

Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules

NASA Astrophysics Data System (ADS)

Chmela, Jiří; Harding, Michael E.

2018-06-01

Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP, TZVP, TZVPP and QZVPP) are reported. These auxiliary basis sets enable the use of the resolution-of-the-identity (RI) approximation in post Hartree-Fock methods - as for example, second-order perturbation theory (MP2) and coupled cluster (CC) theory. The auxiliary basis sets are tested on an enlarged set of about a hundred molecules where the test criterion is the size of the RI error in MP2 calculations. Our tests also show that the same auxiliary basis sets can be used together with different effective core potentials. With these auxiliary basis set calculations of MP2 and CC quality can now be performed efficiently on medium-sized molecules containing lanthanides.

PROPERTY APPRAISAL PROVIDES CONTROL, INSURANCE BASIS, AND VALUE ESTIMATE.

ERIC Educational Resources Information Center

THOMSON, JACK

A COMPLETE PROPERTY APPRAISAL SERVES AS A BASIS FOR CONTROL, INSURANCE AND VALUE ESTIMATE. A PROFESSIONAL APPRAISAL FIRM SHOULD PERFORM THIS FUNCTION BECAUSE (1) IT IS FAMILIAR WITH PROPER METHODS, (2) IT CAN PREPARE THE REPORT WITH MINIMUM CONFUSION AND INTERRRUPTION OF THE COLLEGE OPERATION, (3) USE OF ITS PRICING LIBRARY REDUCES TIME NEEDED AND…

Low-Lying Energy Isomers and Global Minima of Aqueous Nanoclusters: Structures and Spectroscopic Features of the Pentagonal Dodecahedron (H2O)20 and (H3O)+(H2O)20

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xantheas, Sotiris S.

We rely on a hierarchy of methods to identify the low-lying isomers for the pentagonal dodecahedron (H2O)20 and the H3O+(H2O)20 clusters. Initial screening of isomers was performed with classical potentials [TIP4P, TTM2-F, TTM2.1-F for (H2O)20 and ASP for H3O+(H2O)20] and the networks obtained with those potentials were subsequently reoptimized at the DFT (B3LYP) and MP2 levels of theory. For the pentagonal dodecahedron (H2O)20 it was found that DFT (B3LYP) and MP2 produced the same global minimum. However, this was not the case for the H3O+(H2O)20 cluster, for which MP2 produced a different network for the global minimum when compared tomore » DFT (B3LYP). All low-lying minima of H3O+(H2O)20 correspond to hydrogen bonding networks having 9 ''free'' OH bonds and the hydronium ion on the surface of the cluster. The fact that DFT (B3LYP) and MP2 produce different results and issues related to the use of a smaller basis set, explains the discrepancy between the current results and the structure previously suggested [Science 304, 1137 (2004)] for the global minimum of the H3O+(H2O)20 cluster. Additionally, the IR spectra of the MP2 global minimum are closer to the experimentally measured ones than the spectra of the previously suggested DFT global minimum. The latter exhibit additional bands in the most red-shifted region of the OH stretching vibrations (corresponding to the ''fingerprint'' of the underlying hydrogen bonding network), which are absent from both the experimental as well as the spectra of the new structure suggested for the global minimum of this cluster.« less

Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.; Taylor, Peter R.; Walch, Stephen P.

1986-01-01

The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g + states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate correlation treatments are calibrated against full Cl calculations correlating the six valence electrons in a double-zeta plus two d-function basis set. Since the CASSCF/MRCI 3 Pi u to 3 Sigma g - separation is in excellent agreement wtih the FCI value, the MRCI calculations were carried out in an extended (20s13p6d4f)/(6s5p3d2f) gaussian basis. Including a small correction for relativistic effects, the best estimate is that 3 Sigma g - state lies 174/cm above the 3 Pi u ground state. The 1 Sigma g + state lies at least 2000/cm higher in energy. At the CPF level, inclusion of 2s and 2p correlation has little effect on D sub e, reduces T sub e by only 26/cm, and shortens the bond lengths by about 0.02 a sub o. Further strong support for a 3 Pi u ground state comes from the experimental absorption spectra, since both observed transitions can be convincingly assigned as 3 Pi u yields 3 Pi g. The (2) 3 Pi g state is observed to be sensitive to the level of correlation treatment, and to have its minimum shifted to shorter rho values, such that the strongest experimental absorption peak probably corresponds to the 0 yields 2 transition.

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

29 CFR 516.2 - Employees subject to minimum wage or minimum wage and overtime provisions pursuant to section 6...

Code of Federal Regulations, 2010 CFR

2010-07-01

... section, the schedule of daily and weekly hours the employee normally works. Also, (1) In weeks in which... basis of pay by indicating the monetary amount paid on a per hour, per day, per week, per piece... hours were in fact actually worked by him, and (2) In weeks in which more or less than the scheduled...

The wave function and minimum uncertainty function of the bound quadratic Hamiltonian system

NASA Technical Reports Server (NTRS)

Yeon, Kyu Hwang; Um, Chung IN; George, T. F.

1994-01-01

The bound quadratic Hamiltonian system is analyzed explicitly on the basis of quantum mechanics. We have derived the invariant quantity with an auxiliary equation as the classical equation of motion. With the use of this invariant it can be determined whether or not the system is bound. In bound system we have evaluated the exact eigenfunction and minimum uncertainty function through unitary transformation.

The Minimum Data Set Depression Quality Indicator: Does It Reflect Differences in Care Processes?

ERIC Educational Resources Information Center

Simmons, S.F.; Cadogan, M.P.; Cabrera, G.R.; Al-Samarrai, N.R.; Jorge, J.S.; Levy-Storms, L.; Osterweil, D.; Schnelle, J.F.

2004-01-01

Purpose. The objective of this work was to determine if nursing homes that score differently on prevalence of depression, according to the Minimum Data Set (MDS) quality indicator, also provide different processes of care related to depression. Design and Methods. A cross-sectional study with 396 long-term residents in 14 skilled nursing…

42 CFR 483.315 - Specification of resident assessment instrument.

Code of Federal Regulations, 2010 CFR

2010-10-01

... updated periodically, and consists of the following: (1) The minimum data set (MDS) and common definitions... specified by CMS. (4) The requirements for use of the RAI that appear at § 483.20. (e) Minimum data set (MDS...) Specify to a facility the method of transmission of data, and instruct the facility on this method. (3...

42 CFR 483.315 - Specification of resident assessment instrument.

Code of Federal Regulations, 2014 CFR

2014-10-01

... updated periodically, and consists of the following: (1) The minimum data set (MDS) and common definitions... specified by CMS. (4) The requirements for use of the RAI that appear at § 483.20. (e) Minimum data set (MDS...) Specify to a facility the method of transmission of data, and instruct the facility on this method. (3...

Nursing Minimum Data Set for School Nursing Practice. Position Statement. Revised

ERIC Educational Resources Information Center

Denehy, Janice

2012-01-01

It is the position of the National Association of School Nurses (NASN) to support the collection of essential nursing data as listed in the Nursing Minimum Data Set (NMDS). The NMDS provides a basic structure to identify the data needed to delineate nursing care delivered to clients as well as relevant characteristics of those clients. Structure…

42 CFR 483.315 - Specification of resident assessment instrument.

Code of Federal Regulations, 2012 CFR

2012-10-01

... updated periodically, and consists of the following: (1) The minimum data set (MDS) and common definitions... specified by CMS. (4) The requirements for use of the RAI that appear at § 483.20. (e) Minimum data set (MDS...) Specify to a facility the method of transmission of data, and instruct the facility on this method. (3...

42 CFR 483.315 - Specification of resident assessment instrument.

Code of Federal Regulations, 2013 CFR

2013-10-01

... updated periodically, and consists of the following: (1) The minimum data set (MDS) and common definitions... specified by CMS. (4) The requirements for use of the RAI that appear at § 483.20. (e) Minimum data set (MDS...) Specify to a facility the method of transmission of data, and instruct the facility on this method. (3...

42 CFR 483.315 - Specification of resident assessment instrument.

Code of Federal Regulations, 2011 CFR

2011-10-01

... updated periodically, and consists of the following: (1) The minimum data set (MDS) and common definitions... specified by CMS. (4) The requirements for use of the RAI that appear at § 483.20. (e) Minimum data set (MDS...) Specify to a facility the method of transmission of data, and instruct the facility on this method. (3...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

Theoretical study of mixed LiLnX4 (Ln = La, Dy; X = F, Cl, Br, I) rare earth/alkali halide complexes.

PubMed

Groen, C P; Oskam, A; Kovács, A

2000-12-25

The structure, bonding and vibrational properties of the mixed LiLnX4 (Ln = La, Dy; X = F, Cl, Br, I) rare earth/alkali halide complexes were studied using various quantum chemical methods (HF, MP2 and the Becke3-Lee-Yang-Parr exchange-correlation density functional) in conjunction with polarized triple-zeta valence basis sets and quasi-relativistic effective core potentials for the heavy atoms. Our comparative study indicated the superiority of MP2 theory while the HF and B3-LYP methods as well as less sophisticated basis sets failed for the correct energetic relations. In particular, f polarization functions on Li and X proved to be important for the Li...X interaction in the complexes. From the three characteristic structures of such complexes, possessing 1-(C3v), 2-(C2v), or 3-fold coordination (C3v) between the alkali metal and the bridging halide atoms, the bi- and tridentate forms are located considerably lower on the potential energy surface then the monodentate isomer. Therefore only the bi- and tridentate isomers have chemical relevance. The monodentate isomer is only a high-lying local minimum in the case of X = F. For X = Cl, Br, and I this structure is found to be a second-order saddle point. The bidentate structure was found to be the global minimum for the systems with X = F, Cl, and Br. However, the relative stability with respect to the tridentate structure is very small (1-5 kJ/mol) for the heavier halide derivatives and the relative order is reversed in the case of the iodides. The energy difference between the three structures and the dissociation energy decrease in the row F to I. The ionic bonding in the complexes was characterized by natural charges and a topological analysis of the electron density distribution according to Bader's theorem. Variation of the geometrical and bonding characteristics between the lanthanum and dysprosium complexes reflects the effect of "lanthanide contraction". The calculated vibrational data indicate that infrared spectroscopy may be an effective tool for experimental investigation and characterization of LiLnX4 molecules.

30 CFR 77.1707 - First aid equipment; location; minimum requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false First aid equipment; location; minimum... OF UNDERGROUND COAL MINES Miscellaneous § 77.1707 First aid equipment; location; minimum requirements. (a) Each operator of a surface coal mine shall maintain a supply of the first aid equipment set forth...

25 CFR 542.14 - What are the minimum internal control standards for the cage?

Code of Federal Regulations, 2010 CFR

2010-04-01

... the cage shall be recorded on a cage accountability form on a per-shift basis. (6) Only cash, cash... identity, including photo identification. (8) A file for customers shall be prepared prior to acceptance of... cage shall be summarized on a cage accountability form on a per shift basis and shall be supported by...

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2017-06-01

With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which—when stripped of BSSE—is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals—such as B97M-V—to recover large-basis results at a fraction of the cost.

Orthopaedic surgery in natural disaster and conflict settings: how can quality care be ensured?

PubMed

Alvarado, Oscar; Trelles, Miguel; Tayler-Smith, Katie; Joseph, Holdine; Gesline, Rodné; Wilna, Thélusma Eli; Mohammad Omar, Mohammad Karim; Faiz Mohammad, Niaz Mohammad; Muhima Mastaki, John; Chingumwa Buhu, Richard; Caluwaerts, An; Dominguez, Lynette

2015-10-01

Médecins sans Frontières (MSF) is one of the main providers of orthopaedic surgery in natural disaster and conflict settings and strictly imposes a minimum set of context-specific standards before any surgery can be performed. Based on MSF's experience of performing orthopaedic surgery in a number of such settings, we describe: (a) whether it was possible to implement the minimum standards for one of the more rigorous orthopaedic procedures--internal fixation--and when possible, the time frame, (b) the volume and type of interventions performed and (c) the intra-operative mortality rates and postoperative infection rates. We conducted a retrospective review of routine programme data collected between 2007 and 2014 from three MSF emergency surgical interventions in Haiti (following the 2010 earthquake) and three ongoing MSF projects in Kunduz (Afghanistan), Masisi (Democratic Republic of the Congo) and Tabarre (Haiti). The minimum standards for internal fixation were achieved in one emergency intervention site in Haiti, and in Kunduz and Tabarre, taking up to 18 months to implement in Kunduz. All sites achieved the minimum standards to perform amputations, reductions and external fixations, with a total of 9,409 orthopaedic procedures performed during the study period. Intraoperative mortality rates ranged from 0.6 to 1.9 % and postoperative infection rates from 2.4 to 3.5 %. In settings affected by natural disaster or conflict, a high volume and wide repertoire of orthopaedic surgical procedures can be performed with good outcomes when minimum standards are in place. More demanding procedures like internal fixation may not always be feasible.

Casemix and process indicators of outcome in stroke. The Royal College of Physicians minimum data set for stroke.

PubMed

Irwin, P; Rudd, A

1998-01-01

The emphasis on outcomes measurement requires that casemix is considered in any comparative studies. In 1996 the Intercollegiate Working Party for Stroke agreed a minimum data set to measure the severity of casemix in stroke. The reasons for its development, the evidence base supporting the items included and the possible uses of the data set are described. It is currently being evaluated in national outcome and process audits to be reported at a later date.

The Minimum Data Set Prevalence of Restraint Quality Indicator: Does It Reflect Differences in Care?

ERIC Educational Resources Information Center

Schnelle, John F.; Bates-Jensen, Barbara M.; Levy-Storms, Lene; Grbic, Valena; Yoshii, June; Cadogan, Mary; Simmons, Sandra F.

2004-01-01

Purpose: This study investigated whether the use of restraining devices and related measures of care quality are different in nursing homes that score in the upper and lower quartiles on the Minimum Data Set (MDS) "prevalence of restraint" quality indicator, which assesses daily use of restraining devices when residents are out of bed. Design and…

Application of multivariable search techniques to structural design optimization

NASA Technical Reports Server (NTRS)

Jones, R. T.; Hague, D. S.

1972-01-01

Multivariable optimization techniques are applied to a particular class of minimum weight structural design problems: the design of an axially loaded, pressurized, stiffened cylinder. Minimum weight designs are obtained by a variety of search algorithms: first- and second-order, elemental perturbation, and randomized techniques. An exterior penalty function approach to constrained minimization is employed. Some comparisons are made with solutions obtained by an interior penalty function procedure. In general, it would appear that an interior penalty function approach may not be as well suited to the class of design problems considered as the exterior penalty function approach. It is also shown that a combination of search algorithms will tend to arrive at an extremal design in a more reliable manner than a single algorithm. The effect of incorporating realistic geometrical constraints on stiffener cross-sections is investigated. A limited comparison is made between minimum weight cylinders designed on the basis of a linear stability analysis and cylinders designed on the basis of empirical buckling data. Finally, a technique for locating more than one extremal is demonstrated.

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE PAGES

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; ...

2016-03-10

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

Development of an accelerated reliability test schedule for terrestrial solar cells

NASA Technical Reports Server (NTRS)

Lathrop, J. W.; Prince, J. L.

1981-01-01

An accelerated test schedule using a minimum amount of tests and a minimum number of cells has been developed on the basis of stress test results obtained from more than 1500 cells of seven different cell types. The proposed tests, which include bias-temperature, bias-temperature-humidity, power cycle, thermal cycle, and thermal shock tests, use as little as 10 and up to 25 cells, depending on the test type.

40 CFR Table 2 to Subpart Ddddd of... - Emission Limits for Existing Boilers and Process Heaters

Code of Federal Regulations, 2014 CFR

2014-07-01

... collect a minimum of 3 dscm. 2. Units design to burn coal/solid fossil fuel a. Filterable PM (or TSM) 4.0E... minimum of 2 dscm per run. 3. Pulverized coal boilers designed to burn coal/solid fossil fuel a. CO (or.../solid fossil fuel a. CO (or CEMS) 160 ppm by volume on a dry basis corrected to 3 percent oxygen, 3-run...

Methods, metrics and research gaps around minimum data sets for nursing practice and fundamental care: A scoping literature review.

PubMed

Muntlin Athlin, Åsa

2018-06-01

To examine and map research on minimum data sets linked to nursing practice and the fundamentals of care. Another aim was to identify gaps in the evidence to suggest future research questions to highlight the need for standardisation of terminology around nursing practice and fundamental care. Addressing fundamental care has been highlighted internationally as a response to missed nursing care. Systematic performance measurements are needed to capture nursing practice outcomes. Overview of the literature framed by the scoping study methodology. PubMed and CINAHL were searched using the following inclusion criteria: peer-reviewed empirical quantitative and qualitative studies related to minimum data sets and nursing practice published in English. No time restrictions were set. Exclusion criteria were as follows: no available full text, reviews and methodological and discursive studies. Data were categorised into one of the fundamentals of care elements. The review included 20 studies published in 1999-2016. Settings were mainly nursing homes or hospitals. Of 14 elements of the fundamentals of care, 11 were identified as measures in the included studies, but their frequency varied. The most commonly identified elements concerned safety, prevention and medication (n = 11), comfort (n = 6) and eating and drinking (n = 5). Studies have used minimum data sets and included variables linked to nursing practices and fundamentals of care. However, the relations of these variables to nursing practice were not always clearly described and the main purpose of the studies was seldom to measure the outcomes of nursing interventions. More robust studies focusing on nursing practice and patient outcomes are warranted. Using minimum data sets can highlight the nurses' work and what impact it has on direct patient care. Appropriate models, systems and standardised terminology are needed to facilitate the documentation of nursing activities. © 2017 John Wiley & Sons Ltd.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

PubMed

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

PubMed

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

12 CFR Appendix M1 to Part 1026 - Repayment Disclosures

Code of Federal Regulations, 2012 CFR

2012-01-01

... terms of a cardholder's account that will expire in a fixed period of time, as set forth by the card... estimates. (1) Minimum payment formulas. When calculating the minimum payment repayment estimate, card... calculate the minimum payment amount for special purchases, such as a “club plan purchase.” Also, assume...

12 CFR Appendix M1 to Part 1026 - Repayment Disclosures

Code of Federal Regulations, 2013 CFR

2013-01-01

... terms of a cardholder's account that will expire in a fixed period of time, as set forth by the card... estimates. (1) Minimum payment formulas. When calculating the minimum payment repayment estimate, card... calculate the minimum payment amount for special purchases, such as a “club plan purchase.” Also, assume...

48 CFR 52.222-41 - Service Contract Act of 1965.

Code of Federal Regulations, 2011 CFR

2011-10-01

... specified in the attachment or determined under subparagraph (c)(2) of this clause by furnishing equivalent... accordance with subpart D of 29 CFR part 4. (e) Minimum Wage. In the absence of a minimum wage attachment for..., in the absence of the minimum wage attachment for this contract setting forth such collectively...

30 CFR 75.1713-7 - First-aid equipment; location; minimum requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false First-aid equipment; location; minimum... § 75.1713-7 First-aid equipment; location; minimum requirements. (a) Each operator of an underground coal mine shall maintain a supply of the first-aid equipment set forth in paragraph (b) of this § 75...

14 CFR 171.257 - Minimum requirements for approval.

Code of Federal Regulations, 2010 CFR

2010-01-01

... System (ISMLS) § 171.257 Minimum requirements for approval. (a) The following are the minimum... operate and maintain the ISMLS facility in accordance with § 171.273. (4) The owner must agree to furnish periodic reports as set forth in § 171.275 and agree to allow the FAA to inspect the facility and its...

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

NASA Astrophysics Data System (ADS)

Mardirossian, Narbe; Head-Gordon, Martin

2015-02-01

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 1010 choices carved out of a functional space of almost 1040 possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

Nonadiabatic dynamics on the two coupled electronic PESs: the H+ + O2 system.

PubMed

Xavier, F George D

2010-09-30

Multistate adiabatic and diabatic PESs were computed for the H+ + O2 collision system in Jacobi coordinates, (R,r,γ) using the cc-pVTZ basis set and the ic-MRCI level of theory. In addition, all possible interaction potentials and nonadiabatic coupling matrix elements among those different electronic states were also computed. Comparisons with earlier computed interaction potentials were made wherever possible, and the differences between them is attributed to the multistate diabatization and the chosen level of theory and basis set. Focusing our attention on the ground-state (GS) and the first excited-state (ES) PES, quantum dynamics were performed using the 2 × 2 diabatic potential submatrix obtained from the multistate (four) diabatic potential matrix within the VCC-RIOSA scheme at two experimentally reported collision energies, E(cm) = 9.5 and 23 eV. The scattering quantities were computed for two experimentally observed collision processes, namely, the inelastic vibrational excitation (IVE), H+ + O2 (X3Σg(−),v = 0) → H+ + O2 (X3Σg(−),v′), and the vibrational charge transfer (VCT), H+ + O2 (X3Σg(−),v = 0) → H (2S) + O (X2Πg,v′′). Comparisons were made with experimental results and found an overall improvement relative to the earlier computed results, and the discrepancies, if any, could be brought down to minimum by further modification in employed ab initio PESs and the interaction potential.

Developing a Standard Set of Patient-Centred Outcomes for Inflammatory Bowel Disease-an International, Cross-disciplinary Consensus.

PubMed

Kim, Andrew H; Roberts, Charlotte; Feagan, Brian G; Banerjee, Rupa; Bemelman, Willem; Bodger, Keith; Derieppe, Marc; Dignass, Axel; Driscoll, Richard; Fitzpatrick, Ray; Gaarentstroom-Lunt, Janette; Higgins, Peter D; Kotze, Paulo Gustavo; Meissner, Jillian; O'Connor, Marian; Ran, Zhi-Hua; Siegel, Corey A; Terry, Helen; van Deen, Welmoed K; van der Woude, C Janneke; Weaver, Alandra; Yang, Suk-Kyun; Sands, Bruce E; Vermeire, Séverine; Travis, Simon Pl

2018-03-28

Success in delivering value-based healthcare involves measuring outcomes that matter most to patients. Our aim was to develop a minimum Standard Set of patient-centred outcome measures for inflammatory bowel disease [IBD], for use in different healthcare settings. An international working group [n = 25] representing patients, patient associations, gastroenterologists, surgeons, specialist nurses, IBD registries and patient-reported outcome measure [PROM] methodologists participated in a series of teleconferences incorporating a modified Delphi process. Systematic review of existing literature, registry data, patient focus groups and open review periods were used to reach consensus on a minimum set of standard outcome measures and risk adjustment variables. Similar methodology has been used in 21 other disease areas [www.ichom.org]. A minimum Standard Set of outcomes was developed for patients [aged ≥16] with IBD. Outcome domains included survival and disease control [survival, disease activity/remission, colorectal cancer, anaemia], disutility of care [treatment-related complications], healthcare utilization [IBD-related admissions, emergency room visits] and patient-reported outcomes [including quality of life, nutritional status and impact of fistulae] measured at baseline and at 6 or 12 month intervals. A single PROM [IBD-Control questionnaire] was recommended in the Standard Set and minimum risk adjustment data collected at baseline and annually were included: demographics, basic clinical information and treatment factors. A Standard Set of outcome measures for IBD has been developed based on evidence, patient input and specialist consensus. It provides an international template for meaningful, comparable and easy-to-interpret measures as a step towards achieving value-based healthcare in IBD.

A complete active space valence bond method with nonorthogonal orbitals

NASA Astrophysics Data System (ADS)

Hirao, Kimihiko; Nakano, Haruyuki; Nakayama, Kenichi

1997-12-01

A complete active space self-consistent field (SCF) wave function is transformed into a valence bond type representation built from nonorthogonal orbitals, each strongly localized on a single atom. Nonorthogonal complete active space SCF orbitals are constructed by Ruedenberg's projected localization procedure so that they have maximal overlaps with the corresponding minimum basis set of atomic orbitals of the free-atoms. The valence bond structures which are composed of such nonorthogonal quasiatomic orbitals constitute the wave function closest to the concept of the oldest and most simple valence bond method. The method is applied to benzene, butadiene, hydrogen, and methane molecules and compared to the previously proposed complete active space valence bond approach with orthogonal orbitals. The results demonstrate the validity of the method as a powerful tool for describing the electronic structure of various molecules.

Solvent effect on the conformation of Benzil

NASA Astrophysics Data System (ADS)

Pawelka, Z.; Koll, A.; Zeegers-Huyskens, Th.

2001-10-01

The conformation of benzil is investigated by PM3 and density functional theory (B3LYP) combined with the 6-31G(d,p) basis set. The variation of the relative energy with the Odbnd C-Cdbnd O torsion angle indicates only one rather flat minimum, reflecting the flexibility of the benzil molecule. The dipole moment is measured in several organic solvents of various polarity and the IR and Raman spectra investigated in the Cdbnd O stretching region in the same solvents. The torsional Odbnd C-Cdbnd O angle is evaluated from the dipolar and vibrational data. The results indicate that, in all the solvents, benzil is in a skewed conformation, the cisoid conformation being slightly favoured when the polarity of the solvent increases. The contribution of electrostatic and specific interactions to the reduction of the torsional angle is discussed.

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set producesmore » <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.« less

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

PubMed

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

NASA Astrophysics Data System (ADS)

Papior, Nick R.; Calogero, Gaetano; Brandbyge, Mads

2018-06-01

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C60). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

The Nursing Home Minimum Data Set Assessment Instrument: Manifest Functions and Unintended Consequences--Past, Present, and Future

ERIC Educational Resources Information Center

Rahman, Anna N.; Applebaum, Robert A.

2009-01-01

The Minimum Data Set (MDS) is a uniform instrument used in nursing homes to assess residents. In January 2008, the Centers for Medicare and Medicaid Services published a draft of a new MDS--version 3.0. This article traces the instrument's development and the design decisions that shaped it, discusses the MDS's manifest functions--data collection…

Incremental Learning of Context Free Grammars by Parsing-Based Rule Generation and Rule Set Search

NASA Astrophysics Data System (ADS)

Nakamura, Katsuhiko; Hoshina, Akemi

This paper discusses recent improvements and extensions in Synapse system for inductive inference of context free grammars (CFGs) from sample strings. Synapse uses incremental learning, rule generation based on bottom-up parsing, and the search for rule sets. The form of production rules in the previous system is extended from Revised Chomsky Normal Form A→βγ to Extended Chomsky Normal Form, which also includes A→B, where each of β and γ is either a terminal or nonterminal symbol. From the result of bottom-up parsing, a rule generation mechanism synthesizes minimum production rules required for parsing positive samples. Instead of inductive CYK algorithm in the previous version of Synapse, the improved version uses a novel rule generation method, called ``bridging,'' which bridges the lacked part of the derivation tree for the positive string. The improved version also employs a novel search strategy, called serial search in addition to minimum rule set search. The synthesis of grammars by the serial search is faster than the minimum set search in most cases. On the other hand, the size of the generated CFGs is generally larger than that by the minimum set search, and the system can find no appropriate grammar for some CFL by the serial search. The paper shows experimental results of incremental learning of several fundamental CFGs and compares the methods of rule generation and search strategies.

On the preventive management of sediment-related sewer blockages: a combined maintenance and routing optimization approach.

PubMed

Fontecha, John E; Akhavan-Tabatabaei, Raha; Duque, Daniel; Medaglia, Andrés L; Torres, María N; Rodríguez, Juan Pablo

In this work we tackle the problem of planning and scheduling preventive maintenance (PM) of sediment-related sewer blockages in a set of geographically distributed sites that are subject to non-deterministic failures. To solve the problem, we extend a combined maintenance and routing (CMR) optimization approach which is a procedure based on two components: (a) first a maintenance model is used to determine the optimal time to perform PM operations for each site and second (b) a mixed integer program-based split procedure is proposed to route a set of crews (e.g., sewer cleaners, vehicles equipped with winches or rods and dump trucks) in order to perform PM operations at a near-optimal minimum expected cost. We applied the proposed CMR optimization approach to two (out of five) operative zones in the city of Bogotá (Colombia), where more than 100 maintenance operations per zone must be scheduled on a weekly basis. Comparing the CMR against the current maintenance plan, we obtained more than 50% of cost savings in 90% of the sites.

Using the RUG-III classification system for understanding the resource intensity of persons with intellectual disability residing in nursing homes.

PubMed

Martin, Lynn; Fries, Brant E; Hirdes, John P; James, Mary

2011-06-01

Since 1991, the Minimum Data Set 2.0 (MDS 2.0) has been the mandated assessment in US nursing homes. The Resource Utilization Groups III (RUG-III) case-mix system provides person-specific means of allocating resources based on the variable costs of caring for persons with different needs. Retrospective analyses of data collected on a sample of 9707 nursing home residents (2.4% had an intellectual disability) were used to examine the fit of the RUG-III case-mix system for determining the cost of supporting persons with intellectual disability (intellectual disability). The RUG-III system explained 33.3% of the variance in age-weighted nursing time among persons with intellectual disability compared to 29.6% among other residents, making it a good fit among persons with intellectual disability in nursing homes. The RUG-III may also serve as the basis for the development of a classification system that describes the resource intensity of persons with intellectual disability in other settings that provide similar types of support.

Theoretical studies of potential energy surface and rotational spectra of Xe -H2O van der Waals complex

NASA Astrophysics Data System (ADS)

Wang, Lin; Yang, Minghui

2008-11-01

In this work we report an ab initio intermolecular potential energy surface and theoretical spectroscopic studies for Xe -H2O complex. The ab initio energies are calculated with CCSD(T) method and large basis sets (aug-cc-pVQZ for H and O and aug-cc-pVQZ-PP for Xe) augmented by a {3s3p2d2f1g} set of bond functions. This potential energy surface has a global minimum corresponding to a planar and nearly linear hydrogen bonded configuration with a well depth of 192.5cm-1 at intermolecular distance of 4.0Å, which is consistent with the previous determined potential by Wen and Jäger [J. Phys. Chem. A 110, 7560 (2006)]. The bound state calculations have been performed for the complex by approximating the water molecule as a rigid rotor. The theoretical rotational transition frequencies, isotopic shifts, nuclear quadrupole coupling constants, and structure parameters are in good agreement with the experimental observed values. The wavefunctions are analyzed to understand the dynamics of the ground and the first excited states.

49 CFR 195.442 - Damage prevention program.

Code of Federal Regulations, 2011 CFR

2011-10-01

... of this section, the term “excavation activities” includes excavation, blasting, boring, tunneling... by paragraph (a) of this section must, at a minimum: (1) Include the identity, on a current basis, of...

49 CFR 195.442 - Damage prevention program.

Code of Federal Regulations, 2014 CFR

2014-10-01

... of this section, the term “excavation activities” includes excavation, blasting, boring, tunneling... by paragraph (a) of this section must, at a minimum: (1) Include the identity, on a current basis, of...

49 CFR 195.442 - Damage prevention program.

Code of Federal Regulations, 2010 CFR

2010-10-01

... of this section, the term “excavation activities” includes excavation, blasting, boring, tunneling... by paragraph (a) of this section must, at a minimum: (1) Include the identity, on a current basis, of...

49 CFR 195.442 - Damage prevention program.

Code of Federal Regulations, 2012 CFR

2012-10-01

... of this section, the term “excavation activities” includes excavation, blasting, boring, tunneling... by paragraph (a) of this section must, at a minimum: (1) Include the identity, on a current basis, of...

49 CFR 195.442 - Damage prevention program.

Code of Federal Regulations, 2013 CFR

2013-10-01

... of this section, the term “excavation activities” includes excavation, blasting, boring, tunneling... by paragraph (a) of this section must, at a minimum: (1) Include the identity, on a current basis, of...

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

The finite body triangulation: algorithms, subgraphs, homogeneity estimation and application.

PubMed

Carson, Cantwell G; Levine, Jonathan S

2016-09-01

The concept of a finite body Dirichlet tessellation has been extended to that of a finite body Delaunay 'triangulation' to provide a more meaningful description of the spatial distribution of nonspherical secondary phase bodies in 2- and 3-dimensional images. A finite body triangulation (FBT) consists of a network of minimum edge-to-edge distances between adjacent objects in a microstructure. From this is also obtained the characteristic object chords formed by the intersection of the object boundary with the finite body tessellation. These two sets of distances form the basis of a parsimonious homogeneity estimation. The characteristics of the spatial distribution are then evaluated with respect to the distances between objects and the distances within them. Quantitative analysis shows that more physically representative distributions can be obtained by selecting subgraphs, such as the relative neighbourhood graph and the minimum spanning tree, from the finite body tessellation. To demonstrate their potential, we apply these methods to 3-dimensional X-ray computed tomographic images of foamed cement and their 2-dimensional cross sections. The Python computer code used to estimate the FBT is made available. Other applications for the algorithm - such as porous media transport and crack-tip propagation - are also discussed. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

A Simple ab initio Model for the Hydrated Electron that Matches Experiment

PubMed Central

Kumar, Anil; Walker, Jonathan A.; Bartels, David M.; Sevilla, Michael D.

2015-01-01

Since its discovery over 50 years ago, the “structure” and properties of the hydrated electron has been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy zero “Kelvin” structure found for any 4-water (or larger) anion cluster, at any post-Hartree-Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (UMJ: Uhlig, Marsalek, and Jungwirth, Journal of Physical Chemistry Letters 2012, 3, 3071-5), with four OH bonds oriented toward the maximum charge density in a small central “void”. The minimum calculation with just four water molecules does a remarkably good job of reproducing the resonance Raman properties, the radius of gyration derived from the optical spectrum, the vertical detachment energy, and the hydration free energy. For the first time we also successfully calculate the EPR g-factor and (low temperature ice) hyperfine couplings. The simple tetrahedral anion cluster model conforms very well to experiment, suggesting it does in fact represent the dominant structural motif of the hydrated electron. PMID:26275103

A reference architecture for telemonitoring.

PubMed

Clarke, Malcolm

2004-01-01

The Telecare Interactive Continuous Monitoring System exploits GPRS to provide an ambulatory device that monitors selected vital signs on a continuous basis. Alarms are sent when parameters fall outside preset limits, and accompanying physiological data may also be transmitted. The always-connected property of GPRS allows continuous interactive control of the device and its sensors, permitting changes to monitoring parameters or even enabling continuous monitoring of a sensor in emergency. A new personal area network (PAN) has been developed to support short-range wireless connection to sensors worn on the body including ECG and finger worn SpO2. Most notable is use of ultra low radio frequency to reduce power to minimum. The system has been designed to use a hierarchical architecture for sensors and "derived" signals, such as HR from ECG, so that each can be independently controlled and managed. Sensors are treated as objects, and functions are defined to control aspects of behaviour. These are refined in order to define a generic set of abstract functions to handle the majority of functions, leaving a minimum of sensor specific commands. The intention is to define a reference architecture in order to research the functionality and system architecture of a telemonitoring system. The Telecare project is funded through a grant from the European Commission (IST programme).

Documentation of a deep percolation model for estimating ground-water recharge

USGS Publications Warehouse

Bauer, H.H.; Vaccaro, J.J.

1987-01-01

A deep percolation model, which operates on a daily basis, was developed to estimate long-term average groundwater recharge from precipitation. It has been designed primarily to simulate recharge in large areas with variable weather, soils, and land uses, but it can also be used at any scale. The physical and mathematical concepts of the deep percolation model, its subroutines and data requirements, and input data sequence and formats are documented. The physical processes simulated are soil moisture accumulation, evaporation from bare soil, plant transpiration, surface water runoff, snow accumulation and melt, and accumulation and evaporation of intercepted precipitation. The minimum data sets for the operation of the model are daily values of precipitation and maximum and minimum air temperature, soil thickness and available water capacity, soil texture, and land use. Long-term average annual precipitation, actual daily stream discharge, monthly estimates of base flow, Soil Conservation Service surface runoff curve numbers, land surface altitude-slope-aspect, and temperature lapse rates are optional. The program is written in the FORTRAN 77 language with no enhancements and should run on most computer systems without modifications. Documentation has been prepared so that program modifications may be made for inclusions of additional physical processes or deletion of ones not considered important. (Author 's abstract)

Calculation of the vibrational spectra of betaine hydrochloride

NASA Astrophysics Data System (ADS)

Szafran, Miroslaw; Koput, Jacek

1997-02-01

The molecular geometries of betaine hydrochloride, BET·HCl, and free protonated betaine, BET·H +, were calculated with the 6-31G(d,p) basis set at the SCF, MP2 and DFT levels of theory. At the SCF level, the minimum energy corresponds to the ionic pair, B +Htctdot;A -, however, the equilibrium Otctdot;Cl distance is 0.14 Å shorter than the X-ray value. Inclusion of the correlation effects, both at the MP2 and DFT levels, predicts a minimum energy for the molecular complex, Btctdot;H-A, with the equilibrium Otctdot;Cl distance close to the experimental value. The frequencies and intensities of the vibrational bands of BET·HCl, BET·DCl and BET·H + were calculated at the SCF and DFT levels and compared with the solid IR spectra. All measured IR bands were interpreted in term of the calculated vibrational modes. The rms deviations between the experimental and calculated SCF frequencies were 21 and 29 cm -1 for BET·HCl and BET·DCl, respectively. The computed band intensities agree qualitatively with the experimental data. The coupling of the CO stretching and OH bending modes are discussed. The summation bands are probably enhanced in intensity by Fermi resonance with the fundamentals responsible for the main ν(OH) (ν(OD) absorption region.

Theoretical study of the interaction of N/sub 2/ with water molecules. (H/sub 2/O)/sub n/:N/sub 2/, n = 1--8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Curtiss, L.A.; Eisgruber, C.L.

1984-03-01

Ab initio molecular orbital calculations including correlation energy have been carried out on the interaction of a single H/sub 2/O molecule with N/sub 2/. The potential energy surface for H/sub 2/O:N/sub 2/ is found to have a minimum corresponding to a HOH xxx N/sub 2/ structure with a weak (<2 kcal mol/sup -1/) hydrogen bond. A second, less stable, configuration corresponding to a H/sub 2/O xxx N/sub 2/ structure with N/sub 2/ bonded side on to the oxygen of H/sub 2/O was found to be either a minimum or a saddle point in the potential energy surface depending on themore » level of calculation. The minimal STO-3G basis set was used to investigate the interaction of up to eight H/sub 2/O molecules with N/sub 2/. Two types of clusters, one containing only HOH xxx N/sub 2/ interactions and the other containing both HOH xxxN/sub 2/ and H/sub 2/O xxx N/sub 2/ interactions, were investigated for (N/sub 2/:(H/sub 2/O)/sub n/, n = 2--8).« less

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2011 CFR

2011-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2012 CFR

2012-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2014 CFR

2014-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2010 CFR

2010-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2013 CFR

2013-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2013 CFR

2013-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2010 CFR

2010-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2012 CFR

2012-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2014 CFR

2014-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2011 CFR

2011-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined. © 2011 American Institute of Physics

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

PubMed

Dixit, Anant; Claudot, Julien; Lebègue, Sébastien; Rocca, Dario

2017-06-07

By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors. Additionally, results are converged without relying on complete basis set extrapolation techniques; this is achieved by using the eigenvectors of the static polarizability as an auxiliary basis set to compactly and accurately represent the response functions involved in the MP2 equations. Summations over the large number of virtual states are avoided by using a formalism inspired by density functional perturbation theory, and the Lanczos algorithm is used to include dynamical effects. To demonstrate this method, applications to three weakly interacting dimers are presented.

40 CFR Table 12 to Subpart Ddddd... - Alternative Emission Limits for New or Reconstructed Boilers and Process Heaters That Commenced...

Code of Federal Regulations, 2014 CFR

2014-07-01

.../solid fossil fuels on an annual heat input basis a. Particulate Matter 0.008 lb per MMBtu of heat input... all subcategories designed to burn solid fuel that combust at least 10 percent coal/solid fossil fuels.../solid fossil fuel a. CO 90 ppm by volume on a dry basis corrected to 3 percent oxygen 1 hr minimum...

40 CFR Table 12 to Subpart Ddddd... - Alternative Emission Limits for New or Reconstructed Boilers and Process Heaters That Commenced...

Code of Federal Regulations, 2013 CFR

2013-07-01

.../solid fossil fuels on an annual heat input basis a. Particulate Matter 0.008 lb per MMBtu of heat input... all subcategories designed to burn solid fuel that combust at least 10 percent coal/solid fossil fuels.../solid fossil fuel a. CO 90 ppm by volume on a dry basis corrected to 3 percent oxygen 1 hr minimum...

Minimum training criteria for police traffic accident reconstruction.

DOT National Transportation Integrated Search

1987-03-01

This report summarizes the development of a set of minimum training criteria for police accident reconstructionists. Prior to this effort, no nationally accepted standards or criteria were recognized for evaluating the qualifications of police engage...

Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Sundermann, Andreas

2001-02-01

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.

Generation of optimum vertical profiles for an advanced flight management system

NASA Technical Reports Server (NTRS)

Sorensen, J. A.; Waters, M. H.

1981-01-01

Algorithms for generating minimum fuel or minimum cost vertical profiles are derived and examined. The option for fixing the time of flight is included in the concepts developed. These algorithms form the basis for the design of an advanced on-board flight management system. The variations in the optimum vertical profiles (resulting from these concepts) due to variations in wind, takeoff mass, and range-to-destination are presented. Fuel savings due to optimum climb, free cruise altitude, and absorbing delays enroute are examined.

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

40 CFR 51.370 - Compliance with recall notices.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Administrator. The State shall update its list of unresolved recalls on a quarterly basis at a minimum. (2) The... database, the quality control methods used to insure that recall repairs are properly documented and...

40 CFR 51.370 - Compliance with recall notices.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Administrator. The State shall update its list of unresolved recalls on a quarterly basis at a minimum. (2) The... database, the quality control methods used to insure that recall repairs are properly documented and...

40 CFR 51.370 - Compliance with recall notices.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Administrator. The State shall update its list of unresolved recalls on a quarterly basis at a minimum. (2) The... database, the quality control methods used to insure that recall repairs are properly documented and...

40 CFR 51.370 - Compliance with recall notices.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Administrator. The State shall update its list of unresolved recalls on a quarterly basis at a minimum. (2) The... database, the quality control methods used to insure that recall repairs are properly documented and...

40 CFR 51.370 - Compliance with recall notices.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Administrator. The State shall update its list of unresolved recalls on a quarterly basis at a minimum. (2) The... database, the quality control methods used to insure that recall repairs are properly documented and...

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

PubMed

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results insignificantly for iron(II) porphyrin coordinated with imidazole. Poor performance of a "locally dense" basis set with a large number of basis functions on the Fe center was observed in calculation of quintet-triplet gaps. Our results lead to a series of suggestions for density functional theory calculations of quintet-triplet energy gaps in ferrohemes with a single axial imidazole; these suggestions are potentially applicable for other transition-metal complexes.

Amplitude analysis of elastic p-p scattering at 6 GeV/c at all t's

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghahramany, N.; Goldstein, G.R.; Moravcsik, M.J.

1983-09-01

The extensive set of polarization data obtained at the Argonne Zero Gradient Synchro- p tron for elastic proton-proton scattering at 6 GeV/c at a full set of values of t is used to determine the five complex reaction amplitudes, using the optimal formalism. The determination is easiest in the transversity formalism, and from that the ''planar'' amplitudes (including the helicity amplitudes) are obtained. A complete determination is made at 20 different values of t, from -0.1 to -1.0 (GeV/c)/sup 2/, using data interpolated in t. In addition, a less complete set of data permits the determination of the five magnitudesmore » (but not of the four phases) in the range from t = -1.0 to t = -2.0 (GeV/c)/sup 2/. The magnitudes of the five amplitudes can be obtained without any ambiguity, but for the four relative phases several distinct solutions exist, one of which is selected on the basis of continuity in t and minimum chi/sup 2/. There continues to be evidence that in the planar system in which the orientation axes are 90/sup 0/ from the helicity axes, all amplitudes tend to be either pure real or pure imaginary.« less

Robust prediction of three-dimensional spinal curve from back surface for non-invasive follow-up of scoliosis

NASA Astrophysics Data System (ADS)

Bergeron, Charles; Labelle, Hubert; Ronsky, Janet; Zernicke, Ronald

2005-04-01

Spinal curvature progression in scoliosis patients is monitored from X-rays, and this serial exposure to harmful radiation increases the incidence of developing cancer. With the aim of reducing the invasiveness of follow-up, this study seeks to relate the three-dimensional external surface to the internal geometry, having assumed that that the physiological links between these are sufficiently regular across patients. A database was used of 194 quasi-simultaneous acquisitions of two X-rays and a 3D laser scan of the entire trunk. Data was processed to sets of datapoints representing the trunk surface and spinal curve. Functional data analyses were performed using generalized Fourier series using a Haar basis and functional minimum noise fractions. The resulting coefficients became inputs and outputs, respectively, to an array of support vector regression (SVR) machines. SVR parameters were set based on theoretical results, and cross-validation increased confidence in the system's performance. Predicted lateral and frontal views of the spinal curve from the back surface demonstrated average L2-errors of 6.13 and 4.38 millimetres, respectively, across the test set; these compared favourably with measurement error in data. This constitutes a first robust prediction of the 3D spinal curve from external data using learning techniques.

Antidepressant treatment of depression in rural nursing home residents.

PubMed

Kerber, Cindy Sullivan; Dyck, Mary J; Culp, Kennith R; Buckwalter, Kathleen

2008-09-01

Under-diagnosis and under-treatment of depression are major problems in nursing home residents. The purpose of this study was to determine antidepressant use among nursing home residents who were diagnosed with depression using three different methods: (1) the Geriatric Depression Scale, (2) Minimum Data Set, and (3) primary care provider assessments. As one would expect, the odds of being treated with an antidepressant were about eight times higher for those diagnosed as depressed by the primary care provider compared to the Geriatric Depression Scale or the Minimum Data Set. Men were less likely to be diagnosed and treated with antidepressants by their primary care provider than women. Depression detected by nurses through the Minimum Data Set was treated at a lower rate with antidepressants, which generates issues related to interprofessional communication, nursing staff communication, and the need for geropsychiatric role models in nursing homes.

Minimum savings requirements in shared savings provider payment.

PubMed

Pope, Gregory C; Kautter, John

2012-11-01

Payer (insurer) sharing of savings is a way of motivating providers of medical services to reduce cost growth. A Medicare shared savings program is established for accountable care organizations in the 2010 Patient Protection and Affordable Care Act. However, savings created by providers cannot be distinguished from the normal (random) variation in medical claims costs, setting up a classic principal-agent problem. To lessen the likelihood of paying undeserved bonuses, payers may pay bonuses only if observed savings exceed minimum levels. We study the trade-off between two types of errors in setting minimum savings requirements: paying bonuses when providers do not create savings and not paying bonuses when providers create savings. Copyright © 2011 John Wiley & Sons, Ltd.

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Theis, Daniel; Windus, Theresa L.; Ruedenberg, Klaus

The metastable ring structure of the ozone 1{sup 1}A{sub 1} ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two {sup 1}A{sub 1} states. In the present work, valence correlated energies of the 1{sup 1}A{sub 1} state and the 2{sup 1}A{sub 1} state were calculated at the 1{sup 1}A{sub 1} open minimum, the 1{sup 1}A{sub 1} ring minimum,more » the transition state between these two minima, the minimum of the 2{sup 1}A{sub 1} state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 1{sup 1}A{sub 1} state, the present calculations yield the estimates of (ring minimum—open minimum) ∼45–50 mh and (transition state—open minimum) ∼85–90 mh. For the (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) excitation energy, the estimate of ∼130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) is found to be between 1 and 10 mh. The geometry of the transition state on the 1{sup 1}A{sub 1} surface and that of the minimum on the 2{sup 1}A{sub 1} surface nearly coincide. More accurate predictions of the energy differences also require CI expansions to at least sextuple excitations with respect to the valence space. For every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

Establishing Minimum Flow Requirements Based on Benthic Vegetation: What are Some Issues Related to Identifying Quantity of Inflow and Tools Used to Quantify Ecosystem Response?

NASA Astrophysics Data System (ADS)

Hunt, M. J.; Nuttle, W. K.; Cosby, B. J.; Marshall, F. E.

2005-05-01

Establishing minimum flow requirements in aquatic ecosystems is one way to stipulate controls on water withdrawals in a watershed. The basis of the determination is to identify the amount of flow needed to sustain a threshold ecological function. To develop minimum flow criteria an understanding of ecological response in relation to flow is essential. Several steps are needed including: (1) identification of important resources and ecological functions, (2) compilation of available information, (3) determination of historical conditions, (4) establishment of technical relationships between inflow and resources, and (5) identification of numeric criteria that reflect the threshold at which resources are harmed. The process is interdisciplinary requiring the integration of hydrologic and ecologic principles with quantitative assessments. The tools used quantify the ecological response and key questions related to how the quantity of flow influences the ecosystem are examined by comparing minimum flow determination in two different aquatic systems in South Florida. Each system is characterized by substantial hydrologic alteration. The first, the Caloosahatchee River is a riverine system, located on the southwest coast of Florida. The second, the Everglades- Florida Bay ecotone, is a wetland mangrove ecosystem, located on the southern tip of the Florida peninsula. In both cases freshwater submerged aquatic vegetation (Vallisneria americana or Ruppia maritima), located in areas of the saltwater- freshwater interface has been identified as a basis for minimum flow criteria. The integration of field studies, laboratory studies, and literature review was required. From this information we developed ecological modeling tools to quantify and predict plant growth in response to varying environmental variables. Coupled with hydrologic modeling tools questions relating to the quantity and timing of flow and ecological consequences in relation to normal variability are addressed.

Localized basis sets for unbound electrons in nanoelectronics.

PubMed

Soriano, D; Jacob, D; Palacios, J J

2008-02-21

It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of Gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.

Sampling scheme for pyrethroids on multiple surfaces on commercial aircrafts.

PubMed

Mohan, Krishnan R; Weisel, Clifford P

2010-06-01

A wipe sampler for the collection of permethrin from soft and hard surfaces has been developed for use in aircraft. "Disinsection" or application of pesticides, predominantly pyrethrods, inside commercial aircraft is routinely required by some countries and is done on an as-needed basis by airlines resulting in potential pesticide dermal and inhalation exposures to the crew and passengers. A wipe method using filter paper and water was evaluated for both soft and hard aircraft surfaces. Permethrin was analyzed by GC/MS after its ultrasonication extraction from the sampling medium into hexane and volume reduction. Recoveries, based on spraying known levels of permethrin, were 80-100% from table trays, seat handles and rugs; and 40-50% from seat cushions. The wipe sampler is easy to use, requires minimum training, is compatible with the regulations on what can be brought through security for use on commercial aircraft, and readily adaptable for use in residential and other settings.

Radiation shielding estimates for manned Mars space flight.

PubMed

Dudkin, V E; Kovalev, E E; Kolomensky, A V; Sakovich, V A; Semenov, V F; Demin, V P; Benton, E V

1992-01-01

In the analysis of the required radiation shielding protection of spacecraft during a Mars flight, specific effects of solar activity (SA) on the intensity of galactic and solar cosmic rays were taken into consideration. Three spaceflight periods were considered: (1) maximum SA; (2) minimum SA; and (3) intermediate SA, when intensities of both galactic and solar cosmic rays are moderately high. Scenarios of spaceflights utilizing liquid-propellant rocket engines, low- and intermediate-thrust nuclear electrojet engines, and nuclear rocket engines, all of which have been designed in the Soviet Union, are reviewed. Calculations were performed on the basis of a set of standards for radiation protection approved by the U.S.S.R. State Committee for Standards. It was found that the lowest estimated mass of a Mars spacecraft, including the radiation shielding mass, obtained using a combination of a liquid propellant engine with low and intermediate thrust nuclear electrojet engines, would be 500-550 metric tons.

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

PubMed

Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker; Fernández, Berta

2018-05-09

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

Statistical prediction of dynamic distortion of inlet flow using minimum dynamic measurement. An application to the Melick statistical method and inlet flow dynamic distortion prediction without RMS measurements

NASA Technical Reports Server (NTRS)

Schweikhard, W. G.; Chen, Y. S.

1986-01-01

The Melick method of inlet flow dynamic distortion prediction by statistical means is outlined. A hypothetic vortex model is used as the basis for the mathematical formulations. The main variables are identified by matching the theoretical total pressure rms ratio with the measured total pressure rms ratio. Data comparisons, using the HiMAT inlet test data set, indicate satisfactory prediction of the dynamic peak distortion for cases with boundary layer control device vortex generators. A method for the dynamic probe selection was developed. Validity of the probe selection criteria is demonstrated by comparing the reduced-probe predictions with the 40-probe predictions. It is indicated that the the number of dynamic probes can be reduced to as few as two and still retain good accuracy.

Rational Design of Glycomimetic Compounds Targeting the Saccharomyces cerevisiae Transglycosylase Gas2.

PubMed

Delso, Ignacio; Valero-González, Jessika; Marca, Eduardo; Tejero, Tomás; Hurtado-Guerrero, Ramón; Merino, Pedro

2016-02-01

The transglycosylase Saccharomyces cerevisiae Gas2 (ScGas2) belongs to a large family of enzymes that are key players in yeast cell wall remodeling. Despite its biologic importance, no studies on the synthesis of substrate-based compounds as potential inhibitors have been reported. We have synthesized a series of docking-guided glycomimetics that were evaluated by fluorescence spectroscopy and saturation-transfer difference (STD) NMR experiments, revealing that a minimum of three glucose units linked via a β-(1,3) linkage are required for achieving molecular recognition at the binding donor site. The binding mode of our compounds is further supported by STD-NMR experiments using the active site-mutants Y107Q and Y244Q. Our results are important for both understanding of ScGas2-substrate interactions and setting up the basis for future design of glycomimetics as new antifungal agents. © 2015 John Wiley & Sons A/S.

Public health financial management competencies.

PubMed

Honoré, Peggy A; Costich, Julia F

2009-01-01

The absence of appropriate financial management competencies has impeded progress in advancing the field of public health finance. It also inhibits the ability to professionalize this sector of the workforce. Financial managers should play a critical role by providing information relevant to decision making. The lack of fundamental financial management knowledge and skills is a barrier to fulfilling this role. A national expert committee was convened to examine this issue. The committee reviewed standards related to financial and business management practices within public health and closely related areas. Alignments were made with national standards such as those established for government chief financial officers. On the basis of this analysis, a comprehensive set of public health financial management competencies was identified and examined further by a review panel. At a minimum, the competencies can be used to define job descriptions, assess job performance, identify critical gaps in financial analysis, create career paths, and design educational programs.

Tractable Pareto Optimization of Temporal Preferences

NASA Technical Reports Server (NTRS)

Morris, Robert; Morris, Paul; Khatib, Lina; Venable, Brent

2003-01-01

This paper focuses on temporal constraint problems where the objective is to optimize a set of local preferences for when events occur. In previous work, a subclass of these problems has been formalized as a generalization of Temporal CSPs, and a tractable strategy for optimization has been proposed, where global optimality is defined as maximizing the minimum of the component preference values. This criterion for optimality, which we call 'Weakest Link Optimization' (WLO), is known to have limited practical usefulness because solutions are compared only on the basis of their worst value; thus, there is no requirement to improve the other values. To address this limitation, we introduce a new algorithm that re-applies WLO iteratively in a way that leads to improvement of all the values. We show the value of this strategy by proving that, with suitable preference functions, the resulting solutions are Pareto Optimal.

Near Hartree-Fock quality GTO basis sets for the second-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry

1987-01-01

Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

PubMed

Teodoro, Tiago Quevedo; Visscher, Lucas; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

2017-03-14

The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .

Combination of large and small basis sets in electronic structure calculations on large systems

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

Two basis sets—a large and a small one—are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

Detailed study of the water trimer potential energy surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fowler, J.E.; Schaefer, H.F. III

The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located, including one minimum and two transition states. All geometries were optimized at levels up to the double-[Zeta] plus polarization plus diffuse (DZP + diff) single and double excitation coupled cluster (CCSD) level of theory. CCSD single energy points were obtained for the minimum, two transition states, and the water monomer using the triple-[Zeta] plus double polarization plus diffuse (TZ2P + diff) basis at the geometries predicted by the DZP + diff CCSD method. Reported aremore » the following: geometrical parameters, total and relative energies, harmonic vibrational frequencies and infrared intensities for the minimum, and zero point vibrational energies for the minimum, two transition states, and three separated water molecules. 27 refs., 5 figs., 10 tabs.« less

Generalized minimum dominating set and application in automatic text summarization

NASA Astrophysics Data System (ADS)

Xu, Yi-Zhi; Zhou, Hai-Jun

2016-03-01

For a graph formed by vertices and weighted edges, a generalized minimum dominating set (MDS) is a vertex set of smallest cardinality such that the summed weight of edges from each outside vertex to vertices in this set is equal to or larger than certain threshold value. This generalized MDS problem reduces to the conventional MDS problem in the limiting case of all the edge weights being equal to the threshold value. We treat the generalized MDS problem in the present paper by a replica-symmetric spin glass theory and derive a set of belief-propagation equations. As a practical application we consider the problem of extracting a set of sentences that best summarize a given input text document. We carry out a preliminary test of the statistical physics-inspired method to this automatic text summarization problem.

Genetic education and the challenge of genomic medicine: development of core competences to support preparation of health professionals in Europe

PubMed Central

Skirton, Heather; Lewis, Celine; Kent, Alastair; Coviello, Domenico A

2010-01-01

The use of genetics and genomics within a wide range of health-care settings requires health professionals to develop expertise to practise appropriately. There is a need for a common minimum standard of competence in genetics for health professionals in Europe but because of differences in professional education and regulation between European countries, setting curricula may not be practical. Core competences are used as a basis for health professional education in many fields and settings. An Expert Group working under the auspices of the EuroGentest project and European Society of Human Genetics Education Committee agreed that a pragmatic solution to the need to establish common standards for education and practice in genetic health care was to agree to a set of core competences that could apply across Europe. These were agreed through an exhaustive process of consultation with relevant health professionals and patient groups. Sets of competences for practitioners working in primary, secondary and tertiary care have been agreed and were approved by the European Society of Human Genetics. The competences provide an appropriate framework for genetics education of health professionals across national boundaries, and the suggested learning outcomes are available to guide development of curricula that are appropriate to the national context, educational system and health-care setting of the professional involved. Collaboration between individuals from many European countries and professions has resulted in an adaptable framework for both pre-registration and continuing professional education. This competence framework has the potential to improve the quality of genetic health care for patients globally. PMID:20442748

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mardirossian, Narbe; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2015-02-21

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based onmore » a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.« less

Genetic education and the challenge of genomic medicine: development of core competences to support preparation of health professionals in Europe.

PubMed

Skirton, Heather; Lewis, Celine; Kent, Alastair; Coviello, Domenico A

2010-09-01

The use of genetics and genomics within a wide range of health-care settings requires health professionals to develop expertise to practise appropriately. There is a need for a common minimum standard of competence in genetics for health professionals in Europe but because of differences in professional education and regulation between European countries, setting curricula may not be practical. Core competences are used as a basis for health professional education in many fields and settings. An Expert Group working under the auspices of the EuroGentest project and European Society of Human Genetics Education Committee agreed that a pragmatic solution to the need to establish common standards for education and practice in genetic health care was to agree to a set of core competences that could apply across Europe. These were agreed through an exhaustive process of consultation with relevant health professionals and patient groups. Sets of competences for practitioners working in primary, secondary and tertiary care have been agreed and were approved by the European Society of Human Genetics. The competences provide an appropriate framework for genetics education of health professionals across national boundaries, and the suggested learning outcomes are available to guide development of curricula that are appropriate to the national context, educational system and health-care setting of the professional involved. Collaboration between individuals from many European countries and professions has resulted in an adaptable framework for both pre-registration and continuing professional education. This competence framework has the potential to improve the quality of genetic health care for patients globally.

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2015-02-20

We present a meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional. The functional form is selected from more than 10 10 choices carved out of a functional space of almost 10 40 possibilities. This raw data comes from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filteredmore » based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.« less

Integrating the nursing management minimum data set into the logical observation identifier names and codes system.

PubMed

Subramanian, Amarnath; Westra, Bonnie; Matney, Susan; Wilson, Patricia S; Delaney, Connie W; Huff, Stan; Huff, Stanley M; Huber, Diane

2008-11-06

This poster describes the process used to integrate the Nursing Management Minimum Data Set (NMMDS), an instrument to measure the nursing context of care, into the Logical Observation Identifier Names and Codes (LOINC) system to facilitate contextualization of quality measures. Integration of the first three of 18 elements resulted in 48 new codes including five panels. The LOINC Clinical Committee has approved the presented mapping for their next release.

Molecular structure and vibrational assignments of 2,4-dichlorophenoxyacetic acid herbicide

NASA Astrophysics Data System (ADS)

Badawi, Hassan M.

2010-09-01

The structural stability of 2,4-dichlorophenoxyacetic acid was investigated by the DFT-B3LYP and the ab initio MP2 calculations with the 6-311G** basis set. From the calculations at both levels of theory the Cgcpp structure was predicted to be the lowest energy minimum for the acid. The DFT and the MP2 levels disagreed about the nature of the second stable structure of 2,4-dichlorophenoxyacetic acid. At the DFT-B3LYP level of calculation the planar Tttp ( transoid O dbnd C sbnd O sbnd H) and the non-planar Tgcpp ( cisoid O dbnd C sbnd O sbnd H) forms were predicted to be 0.7 and 1.5 kcal/mol, respectively higher in energy than the Cgcpp conformation. At the MP2 level the two high energy Tttp and Tgcpp forms were predicted to be 2.7 and 1.4 kcal/mol, respectively higher in energy than the ground state Cgcpp structure. The Tgcpp form was adopted as the second possible structure of 2,4-dichlorophenoxyacetic acid on the basis of the fact that the Møller-Plesset calculations account better than the DFT ones for the non-bonding O⋯H interactions. The vibrational frequencies of the lowest energy Cgcpp conformer were computed at the B3LYP level of theory and tentative vibrational assignments were provided on the basis of normal coordinate analysis and experimental infrared and Raman data.

Psychosocial assessment of nursing home residents via MDS 3.0: recommendations for social service training, staffing, and roles in interdisciplinary care.

PubMed

Simons, Kelsey; Connolly, Robert P; Bonifas, Robin; Allen, Priscilla D; Bailey, Kathleen; Downes, Deirdre; Galambos, Colleen

2012-02-01

The Minimum Data Set 3.0 has introduced a higher set of expectations for assessment of residents' psychosocial needs, including new interviewing requirements, new measures of depression and resident choice, and new discharge screening procedures. Social service staff are primary providers of psychosocial assessment and care in nursing homes; yet, research demonstrates that many do not possess the minimum qualifications, as specified in federal regulations, to effectively provide these services given the clinical complexity of this client population. Likewise, social service caseloads generally exceed manageable levels. This article addresses the need for enhanced training and support of social service and interdisciplinary staff in long term care facilities in light of the new Minimum Data Set 3.0 assessment procedures as well as new survey and certification guidelines emphasizing quality of life. A set of recommendations will be made with regard to training, appropriate role functions within the context of interdisciplinary care, and needs for more realistic staffing ratios. Copyright © 2012 American Medical Directors Association, Inc. Published by Elsevier Inc. All rights reserved.

Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes.

PubMed

Zhu, Jingwen; Zins, Emilie-Laure; Alikhani, Mohammad Esmaïl

2016-12-01

For over a decade, amine-borane has been considered as a potential chemical hydrogen vector in the context of a search for cleaner energy sources. When catalyzed by organometallic complexes, the reaction mechanisms currently considered involve the formation of β-BH agostic intermediates. A thorough understanding of these intermediates may constitute a crucial step toward the identification of ideal catalysts. Topological approaches such as QTAIM and ELF revealed to be particularly suitable for the description of β-agostic interactions. When studying model catalysts, accurate theoretical calculations may be carried out. However, for a comparison with experimental data, calculations should also be carried out on large organo-metallic species, often including transition metals belonging to the second or the third row. In such a case, DFT methods are particularly attractive. Unfortunately, triple-ζ all electrons basis sets are not easily available for heavy transition metal elements. Thus, a subtle balance should be reached between the affordable level of calculations and the required accuracy of the electronic description of the systems. Herein we propose the use of B3LYP functional in combination with the LanL2DZ pseudopotential for the metal atom and 6-311++G(2d,2p) basis set for the other atoms, followed by a single point using the DKH2 relativistic Hamiltonian in combination with the B3LYP/DZP-DKH level, as a "minimum level of theory" leading to a consistent topological description of the interaction within the ELF and QTAIM framework, in the context of isolated (gas-phase) group 4 metallocene catalysts.

A Technique for Mapping Mangroves with Landsat TM Satellite Data and Geographic Information System

NASA Astrophysics Data System (ADS)

Long, Brian G.; Skewes, Timothy D.

1996-09-01

The mangroves in a 2845 km 2area in the Southern Gulf of Carpentaria, Australia, were mapped from Landsat TM satellite data. The mangroves were mapped by selecting 10 training set areas in dense mangrove (100% cover), and using the maximum and minimum training set values for green, red, near-infra-red (NIR) and NIR/red to map the remaining mangroves. The accuracy of the map was improved by using ecological information about mangroves—they are found in tidally inundated areas—to derive simple rules in a Geographic Information System, to subdivide the areas labelled ' mangrove ' from image processing of satellite data on the basis of nearness to water (next to water and not adjoining water), ground elevation [higher and lower than 10 m above mean sea level (MSL)] and distance from water (>2 and <2 km). Each zone was cross-checked with 1:50 000 panchromatic aerial photographs. Zones that were still mixed vegetation after applying these simple rules were further subdivided by eye. This process resulted in a map with zones identified as either 100% mangrove or 0% mangrove. The areas that were identified as mangrove were also subdivided on the basis of the three main river systems in the study area. The Norman, Bynoe and Flinders Rivers had 40·86, 10·09 and 5·42 km 2of mangroves, respectively. These areas combined with the 9·89 km 2of coastal mangrove to give a total of 66·25 km 2of mangrove in the study area.

Structure and stability of the N-hydroxyurea dimer: Post-Hartree-Fock quantum mechanical study

NASA Astrophysics Data System (ADS)

Jabalameli, Ali; Venkatraman, Ramaiyer; Nowek, Andrzej; Sullivan, Richard H.

2000-10-01

The potential energy surface (PES) search of the N-hydroxyurea dimer was searched with second-order Møller-Plesset perturbation theory (MP2) and the 6-31G(d,p) basis set. Eight local minimum energy structures have been found. Four of them have relatively strong (ΔE˜-10 to -13 kcal/mol) intermolecular interactions and the others are moderately strongly interacting species (ΔE˜-3 to -7 kcal/mol). Final estimation of interaction energies was performed using the larger 6-311G(df,pd) and 6-311G(2df,2pd) basis sets. The predicted interaction energies are ΔE=-14.26 kcal/mol and -3.43 kcal/mol for the strongest and the weakest interacting forms of the studied complex, respectively, at the MP2/6-311G(2df,2pd)//MP2/6-31G(d,p) level of theory. The self-consistent field (SCF) interaction energy decomposition indicates the important influence of the deformation term magnitude on ΔE(SCF). The calculated electron correlation contribution to ΔE(MP2) depends on the geometry of the system and varies from -0.5 to -5 kcal/mol. The estimated influence of water on the stability (free energy of hydration) of N-hydroxyurea dimers using the self-consistent isodensity polarized continuum (SCI-PCM) model of solvation varies from ˜-11 kcal/mol to ˜-21 kcal/mol. The forms predicted to be more strongly interacting species in gas phase are less influenced by hydration than the more weakly interacting ones.

On a thermonuclear origin for the 1980-81 deep light minimum of the symbiotic nova PU Vul

NASA Technical Reports Server (NTRS)

Sion, Edward M.

1993-01-01

The puzzling 1980-81 deep light minimum of the symbiotic nova PU Vul is discussed in terms of a sequence of quasi-static evolutionary models of a hot, 0.5 solar mass white dwarf accreting H-rich matter at a rate 1 x 10 exp -8 solar mass/yr. On the basis of the morphological behavior of the models, it is suggested that the deep light minimum of PU Vul could have been the result of two successive, closely spaced, hydrogen shell flashes on an accreting white dwarf whose core thermal structure and accreted H-rich envelope was not in a long-term thermal 'cycle-averaged' steady state with the rate of accretion.

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

NASA Technical Reports Server (NTRS)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

On basis set superposition error corrected stabilization energies for large n-body clusters.

PubMed

Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael

2011-10-07

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. © 2011 American Institute of Physics

Core Outcome Set-STAndards for Development: The COS-STAD recommendations.

PubMed

Kirkham, Jamie J; Davis, Katherine; Altman, Douglas G; Blazeby, Jane M; Clarke, Mike; Tunis, Sean; Williamson, Paula R

2017-11-01

The use of core outcome sets (COS) ensures that researchers measure and report those outcomes that are most likely to be relevant to users of their research. Several hundred COS projects have been systematically identified to date, but there has been no formal quality assessment of these studies. The Core Outcome Set-STAndards for Development (COS-STAD) project aimed to identify minimum standards for the design of a COS study agreed upon by an international group, while other specific guidance exists for the final reporting of COS development studies (Core Outcome Set-STAndards for Reporting [COS-STAR]). An international group of experienced COS developers, methodologists, journal editors, potential users of COS (clinical trialists, systematic reviewers, and clinical guideline developers), and patient representatives produced the COS-STAD recommendations to help improve the quality of COS development and support the assessment of whether a COS had been developed using a reasonable approach. An open survey of experts generated an initial list of items, which was refined by a 2-round Delphi survey involving nearly 250 participants representing key stakeholder groups. Participants assigned importance ratings for each item using a 1-9 scale. Consensus that an item should be included in the set of minimum standards was defined as at least 70% of the voting participants from each stakeholder group providing a score between 7 and 9. The Delphi survey was followed by a consensus discussion with the study management group representing multiple stakeholder groups. COS-STAD contains 11 minimum standards that are the minimum design recommendations for all COS development projects. The recommendations focus on 3 key domains: the scope, the stakeholders, and the consensus process. The COS-STAD project has established 11 minimum standards to be followed by COS developers when planning their projects and by users when deciding whether a COS has been developed using reasonable methods.

Relativistic well-tempered Gaussian basis sets for helium through mercury

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okada, S.; Matsuoka, O.

1989-10-01

Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac--Fock--Roothaan calculations without their reoptimization. For light atoms He (atomic number {ital Z}=2)--Rh ({ital Z}=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd ({ital Z}=46)--Hg({ital Z}=80), two 2{ital p} (and three 3{ital d}) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac--Fock limit.

Optimal Space Station solar array gimbal angle determination via radial basis function neural networks

NASA Technical Reports Server (NTRS)

Clancy, Daniel J.; Oezguener, Uemit; Graham, Ronald E.

1994-01-01

The potential for excessive plume impingement loads on Space Station Freedom solar arrays, caused by jet firings from an approaching Space Shuttle, is addressed. An artificial neural network is designed to determine commanded solar array beta gimbal angle for minimum plume loads. The commanded angle would be determined dynamically. The network design proposed involves radial basis functions as activation functions. Design, development, and simulation of this network design are discussed.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

NASA Astrophysics Data System (ADS)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the calculated orbitals.

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

PubMed Central

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mardirossian, Narbe; Head-Gordon, Martin

2013-08-22

For a set of eight equilibrium intermolecular complexes, it is discovered in this paper that the basis set limit (BSL) cannot be reached by aug-cc-pV5Z for three of the Minnesota density functionals: M06-L, M06-HF, and M11-L. In addition, the M06 and M11 functionals exhibit substantial, but less severe, difficulties in reaching the BSL. By using successively finer grids, it is demonstrated that this issue is not related to the numerical integration of the exchange-correlation functional. In addition, it is shown that the difficulty in reaching the BSL is not a direct consequence of the structure of the augmented functions inmore » Dunning’s basis sets, since modified augmentation yields similar results. By using a very large custom basis set, the BSL appears to be reached for the HF dimer for all of the functionals. As a result, it is concluded that the difficulties faced by several of the Minnesota density functionals are related to an interplay between the form of these functionals and the structure of standard basis sets. It is speculated that the difficulty in reaching the basis set limit is related to the magnitude of the inhomogeneity correction factor (ICF) of the exchange functional. A simple modification of the M06-L exchange functional that systematically reduces the basis set superposition error (BSSE) for the HF dimer in the aug-cc-pVQZ basis set is presented, further supporting the speculation that the difficulty in reaching the BSL is caused by the magnitude of the exchange functional ICF. In conclusion, the BSSE is plotted with respect to the internuclear distance of the neon dimer for two of the examined functionals.« less

How do minimum cigarette price laws affect cigarette prices at the retail level?

PubMed Central

Feighery, E; Ribisl, K; Schleicher, N; Zellers, L; Wellington, N

2005-01-01

Objectives: Half of US states have minimum cigarette price laws that were originally passed to protect small independent retailers from unfair price competition with larger retailers. These laws prohibit cigarettes from being sold below a minimum price that is set by a formula. Many of these laws allow cigarette company promotional incentives offered to retailers, such as buydowns and master-type programmes, to be calculated into the formula. Allowing this provision has the potential to lower the allowable minimum price. This study assesses whether stores in states with minimum price laws have higher cigarette prices and lower rates of retailer participation in cigarette company promotional incentive programmes. Design: Retail cigarette prices and retailer participation in cigarette company incentive programmes in 2001 were compared in eight states with minimum price laws and seven states without them. New York State had the most stringent minimum price law at the time of the study because it excluded promotional incentive programmes in its price setting formula; cigarette prices in New York were compared to all other states included in the study. Results: Cigarette prices were not significantly different in our sample of US states with and without cigarette minimum price laws. Cigarette prices were significantly higher in New York stores than in the 14 other states combined. Conclusions: Most existing minimum cigarette price laws appear to have little impact on the retail price of cigarettes. This may be because they allow the use of promotional programmes, which are used by manufacturers to reduce cigarette prices. New York's strategy to disallow these types of incentive programmes may result in higher minimum cigarette prices, and should also be explored as a potential policy strategy to control cigarette company marketing practices in stores. Strict cigarette minimum price laws may have the potential to reduce cigarette consumption by decreasing demand through increased cigarette prices and reduced promotional activities at retail outlets. PMID:15791016

How do minimum cigarette price laws affect cigarette prices at the retail level?

PubMed

Feighery, E C; Ribisl, K M; Schleicher, N C; Zellers, L; Wellington, N

2005-04-01

Half of US states have minimum cigarette price laws that were originally passed to protect small independent retailers from unfair price competition with larger retailers. These laws prohibit cigarettes from being sold below a minimum price that is set by a formula. Many of these laws allow cigarette company promotional incentives offered to retailers, such as buydowns and master-type programmes, to be calculated into the formula. Allowing this provision has the potential to lower the allowable minimum price. This study assesses whether stores in states with minimum price laws have higher cigarette prices and lower rates of retailer participation in cigarette company promotional incentive programmes. Retail cigarette prices and retailer participation in cigarette company incentive programmes in 2001 were compared in eight states with minimum price laws and seven states without them. New York State had the most stringent minimum price law at the time of the study because it excluded promotional incentive programmes in its price setting formula; cigarette prices in New York were compared to all other states included in the study. Cigarette prices were not significantly different in our sample of US states with and without cigarette minimum price laws. Cigarette prices were significantly higher in New York stores than in the 14 other states combined. Most existing minimum cigarette price laws appear to have little impact on the retail price of cigarettes. This may be because they allow the use of promotional programmes, which are used by manufacturers to reduce cigarette prices. New York's strategy to disallow these types of incentive programmes may result in higher minimum cigarette prices, and should also be explored as a potential policy strategy to control cigarette company marketing practices in stores. Strict cigarette minimum price laws may have the potential to reduce cigarette consumption by decreasing demand through increased cigarette prices and reduced promotional activities at retail outlets.

Development of a core outcome set for medication review in older patients with multimorbidity and polypharmacy: a study protocol.

PubMed

Beuscart, Jean-Baptiste; Dalleur, Olivia; Boland, Benoit; Thevelin, Stefanie; Knol, Wilma; Cullinan, Shane; Schneider, Claudio; O'Mahony, Denis; Rodondi, Nicolas; Spinewine, Anne

2017-01-01

Medication review has been advocated to address the challenge of polypharmacy in older patients, yet there is no consensus on how best to evaluate its efficacy. Heterogeneity of outcomes reported in clinical trials can hinder the comparison of clinical trial findings in systematic reviews. Moreover, the outcomes that matter most to older patients might be under-reported or disregarded altogether. A core outcome set can address this issue as it defines a minimum set of outcomes that should be reported in all clinical trials in any particular field of research. As part of the European Commission-funded project, called OPtimising thERapy to prevent Avoidable hospital admissions in the Multimorbid elderly, this paper describes the methods used to develop a core outcome set for clinical trials of medication review in older patients with multimorbidity. The study was designed in several steps. First, a systematic review established which outcomes were measured in published and ongoing clinical trials of medication review in older patients. Second, we undertook semistructured interviews with older patients and carers aimed at identifying additional relevant outcomes. Then, a multilanguage European Delphi survey adapted to older patients was designed. The international Delphi survey was conducted with older patients, health care professionals, researchers, and clinical experts in geriatric pharmacotherapy to validate outcomes to be included in the core outcome set. Consensus meetings were conducted to validate the results. We present the method for developing a core outcome set for medication review in older patients with multimorbidity. This study protocol could be used as a basis to develop core outcome sets in other fields of geriatric research.

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

ERIC Educational Resources Information Center

Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

2007-01-01

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

NASA progress in aircraft noise prediction

NASA Technical Reports Server (NTRS)

Raney, J. P.; Padula, S. L.; Zorumski, W. E.

1981-01-01

Some of the essential features of aircraft noise prediction are described and the basis for evaluating its capability and future potential is discussed. A takeoff noise optimizing procedure is described which calculates a minimum noise takeoff procedure subject to multiple site noise constraints.

[General legal conditions for prioritisation within the scope of the German Statutory Health Insurance system].

PubMed

Welti, Felix

2009-01-01

In setting health care priorities the law, and in particular the constitution, has to be obeyed. The social constitutional state must guarantee minimum access to health care. Members of the Statutory Health Insurance (SHI) shall have access to health care services protecting their life and ensuring their participation in society. They shall not be discriminated according to gender, race and ethnic origin, language, disability, age and sexual orientation. Essential decisions will have to be made by the legislator. Within the EC the right to access health care services in another EC member state may be an obstacle to prioritisation on the national level, e.g., to waiting lists. The exclusion of health care services on the basis of the social security law may be too simplistic an approach. Administrative discretion needs priorities, but it is unclear whether these are set to meet political priorities and real needs. The decisions of the Federal Joint Committee (Gemeinsamer Bundesausschuss) are sophisticated enough but have to respect the rule of law. There are deficits in research on the prioritisation effects of health care law. Diminishing these deficits is a prerequisite for turning political priorities into effective legal provisions.

VESPA: Developing the Planetary Science Virtual Observatory in H2020

NASA Astrophysics Data System (ADS)

Erard, S.; Cecconi, B.; Le Sidaner, P.; Capria, T.; Rossi, A. P.; Schmitt, B.; André, N.; Vandaele, A.-C.; Scherf, M.; Hueso, R.; Maattanen, A.; Thuillot, W.; Achilleos, N.; Marmo, C.; Santolik, O.; Benson, K.; Bollard, Ph.

2015-10-01

The Europlanet H2020 programme will develop a research infrastructure in Horizon 2020. The programme includes a follow-on to the FP7 activity aimed at developing the Planetary Science Virtual Observatory (VO). This activity is called VESPA, which stands for Virtual European Solar and Planetary Access. Building on the IDIS activity of Europlanet FP7, VESPA will distribute more data, will improve the connected tools and infrastructure, and will help developing a community of both users and data providers. One goal of the Europlanet FP7 programme was to set the basis for a European Virtual Observatory in Planetary Science. A prototype has been set up during FP7, most of the activity being dedicated to the definition of standards to handle data in this field. The aim was to facilitate searches in big archives as well as sparse databases, to make on-line data access and visualization possible, and to allow small data providers to make their data available in an interoperable environment with minimum effort. This system makes intensive use of studies and developments led in Astronomy (IVOA), Solar Science (HELIO), plasma physics (SPASE), and space archive services (IPDA). It remains consistent with extensions of IVOA standards.

VESPA: developing the planetary science Virtual Observatory in H2020

NASA Astrophysics Data System (ADS)

Erard, Stéphane; Cecconi, Baptiste; Le Sidaner, Pierre; Capria, Teresa; Rossi, Angelo Pio

2016-04-01

The Europlanet H2020 programme will develop a research infrastructure in Horizon 2020. The programme includes a follow-on to the FP7 activity aimed at developing the Planetary Science Virtual Observatory (VO). This activity is called VESPA, which stands for Virtual European Solar and Planetary Access. Building on the IDIS activity of Europlanet FP7, VESPA will distribute more data, will improve the connected tools and infrastructure, and will help developing a community of both users and data providers. One goal of the Europlanet FP7 programme was to set the basis for a European Virtual Observatory in Planetary Science. A prototype has been set up during FP7, most of the activity being dedicated to the definition of standards to handle data in this field. The aim was to facilitate searches in big archives as well as sparse databases, to make on-line data access and visualization possible, and to allow small data providers to make their data available in an interoperable environment with minimum effort. This system makes intensive use of studies and developments led in Astronomy (IVOA), Solar Science (HELIO), plasma physics (SPASE), and space archive services (IPDA). It remains consistent with extensions of IVOA standards.

Structure, energetics and vibrational spectra of dimers, trimers, and tetramers of HX (X = Cl, Br, I)

NASA Astrophysics Data System (ADS)

Latajka, Zdzislaw; Scheiner, Steve

1997-03-01

The title complexes are studied by correlated ab initio methods using a pseudopotential double-ζ basis set, augmented by diffuse sp and two sets of polarization functions. The binding energies of the complexes decrease in the order HCl > HBr > HI. In the mixed HX…HX' dimers, the nature of the proton-donor molecule is more important than is the proton-acceptor with respect to the strength of the interaction. Only one minimum is found on the potential energy surface of the trimers and tetramers, which corresponds to the C nh cyclic structure. Enlargement of the complex leads to progressively greater individual H-bond energy and HX bond stretch, coupled with reduced intermolecular separation and smaller nonlinearity of each H-bond. Electron correlation makes a larger contribution as the atomic number of X increases. The highest degree of cooperativity is noted for oligomers of HCl and HBr, as compared to HI. The nonadditivity is dominated by terms present at the SCF level. The vibrational frequencies exhibit trends that generally parallel the energetics and geometry patterns, particularly the red shifts of the HX stretches and the intermolecular modes.

The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.

Variation of z-height of the molecular clouds on the Galactic Plane

NASA Astrophysics Data System (ADS)

Lee, Y.; Stark, A. A.

2002-12-01

Using the Bell Laboratories Galactic plane in the J=1-0 transition of 13CO, (l, b) = (-5o to 117o, -1o to +1o), and cloud identification code, 13CO clouds have been identified and cataloged as a function of threshold temperature. Distance estimates to the identified clouds have been made with several criteria. Minimum and maximum distances to each identified cloud are determined from a set of all the possible distances of a cloud. Several physical parameters can be determined with distances, such as z-height [D sin (b)], CO luminosity, virial mass and so forth. We select the clouds with a ratio of maximum and minimum of CO luminosities less than 3. The number of selected clouds is 281 out of 1400 identified clouds with 1 K threshold temperature. These clouds are mostly located on the tangential positions in the inner Galaxy, and some are in the Outer Galaxy. It is found that the z-height of lower luminosity clouds (less massive clouds) is systimatically larger than that of high-luminosity clouds (more massive clouds). We claim that this is the first observational evidence of the z-height variation depending on the luminosities (or masses) of molecular clouds on the Galactic plane. Our results could be a basis explaining the formation mechanism of massive clouds, such as giant molecular clouds.

Infrared, Raman and density functional characterization and structural study of 2-Nitro-2-phenyl-propane-1,3-diol

NASA Astrophysics Data System (ADS)

Kaya, Mehmet Fatih; Bağlayan, Özge; Kaya, Esma Güneş; Alver, Özgür

2017-12-01

Nitro compound and nitro derivatives are industrially important to produce rubber and agricultural chemicals. In this study, one of the promising derivatives of nitro compound 2-Nitro-2-phenyl-propane-1,3-diol (2NPP) is examined in detail. FT-Infrared and dispersive Raman spectra of 2NPP (C9H11NO4) were respectively recorded in 4000-10 cm-1 and 4000-100 cm-1. The bond distances and angles, conformational distributions, vibrational frequencies and the assignment of each mode, some thermodynamic parameters and reactivity descriptors: total energy, hardness, chemical potential, electrophilicity index, electronegativity, frontier orbitals energy gap of 2NPP were investigated by using DFT/B3LYP method with 6-31++G (d,p) basis set. In order to locate the global minimum on the potential energy surface of 2NPP, a beforehand conformational examinations were carried out using Spartan 10 along with semi-emprical PM6 method. The results of conformational analyses showed that there are five possible conformations having energies under 2 kcal/mol. Comparison of the theoretical and experimental results clearly indicates that density functional hybrid B3LYP/6-31++G (d,p) level of theory can be used to predict vibrational frequencies and structural parameters of 2NPP. Further, C1 geometry is considered to be the global minimum conformation of 2NPP.

Handwritten character recognition using background analysis

NASA Astrophysics Data System (ADS)

Tascini, Guido; Puliti, Paolo; Zingaretti, Primo

1993-04-01

The paper describes a low-cost handwritten character recognizer. It is constituted by three modules: the `acquisition' module, the `binarization' module, and the `core' module. The core module can be logically partitioned into six steps: character dilation, character circumscription, region and `profile' analysis, `cut' analysis, decision tree descent, and result validation. Firstly, it reduces the resolution of the binarized regions and detects the minimum rectangle (MR) which encloses the character; the MR partitions the background into regions that surround the character or are enclosed by it, and allows it to define features as `profiles' and `cuts;' a `profile' is the set of vertical or horizontal minimum distances between a side of the MR and the character itself; a `cut' is a vertical or horizontal image segment delimited by the MR. Then, the core module classifies the character by descending along the decision tree on the basis of the analysis of regions around the character, in particular of the `profiles' and `cuts,' and without using context information. Finally, it recognizes the character or reactivates the core module by analyzing validation test results. The recognizer is largely insensible to character discontinuity and is able to detect Arabic numerals and English alphabet capital letters. The recognition rate of a 32 X 32 pixel character is of about 97% after the first iteration, and of over 98% after the second iteration.

Development of the Austrian Nursing Minimum Data Set (NMDS-AT): the third Delphi Round, a quantitative online survey.

PubMed

Ranegger, Renate; Hackl, Werner O; Ammenwerth, Elske

2015-01-01

A Nursing Minimum Data Set (NMDS) aims at systematically describing nursing care in terms of patient problems, nursing activities, and patient outcomes. In an earlier Delphi study, 56 data elements were proposed to be included in an Austrian Nursing Minimum Data Set (NMDS-AT). To identify the most important data elements of this list, and to identify appropriate coding systems. Online Delphi-based survey with 88 experts. 43 data elements were rated as relevant for an NMDS-AT (strong agreement of more than half of the experts): nine data elements concerning the institution, patient demographics, and medical condition; 18 data elements concerning patient problems by using nursing diagnosis; seven data elements concerning nursing outcomes, and nine data elements concerning nursing interventions. As classification systems, national classification systems were proposed besides ICNP, NNN, and nursing-sensitive indicators. The resulting proposal for an NMDS-AT will now be tested with routine data.

Uniform electron gases. III. Low-density gases on three-dimensional spheres.

PubMed

Agboola, Davids; Knol, Anneke L; Gill, Peter M W; Loos, Pierre-François

2015-08-28

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGF centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids - the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) - and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrational corrections to the Thomson energy.

A new approach for minimum phase output definition

NASA Astrophysics Data System (ADS)

Jahangiri, Fatemeh; Talebi, Heidar Ali; Menhaj, Mohammad Bagher; Ebenbauer, Christian

2017-01-01

This paper presents a novel method for output redefinition for linear systems. The approach also determines possible relative degrees for the systems corresponding to any new output vector. To guarantee the minimum phase property with a prescribed relative degree, a set of new conditions is introduced. A key feature of these conditions is that there is no need to any form of transformations which make the scheme suitable for optimisation problems in control to ensure the minimum phase property. Moreover, the results are useful for sensor placement problems and for obtaining minimum phase approximations of non-minimum phase systems. Numerical examples including an example of unmanned aerial vehicle systems are given to demonstrate the effectiveness of the methodology.

On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

NASA Astrophysics Data System (ADS)

Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

Characteristics of good quality pharmaceutical services common to community pharmacies and dispensing general practices.

PubMed

Grey, Elisabeth; Harris, Michael; Rodham, Karen; Weiss, Marjorie C

2016-10-01

In the United Kingdom, pharmaceutical services can be delivered by both community pharmacies (CPs) and dispensing doctor practices (DPs). Both must adhere to minimum standards set out in NHS regulations; however, no common framework exists to guide quality improvement. Previous phases of this research had developed a set of characteristics indicative of good pharmaceutical service provision. To ask key stakeholders to confirm, and rank the importance of, a set of characteristics of good pharmaceutical service provision. A two-round Delphi-type survey was conducted in south-west England and was sent to participants representing three stakeholder groups: DPs, CPs and patients/lay members. Participants were asked to confirm, and rank, the importance of these characteristics as representing good quality pharmaceutical services. Thirty people were sent the first round survey; 22 participants completed both rounds. Median ratings for the 23 characteristics showed that all were seen to represent important aspects of pharmaceutical service provision. Participants' comments highlighted potential problems with the practicality of the characteristics. Characteristics relating to patient safety were deemed to be the most important and those relating to public health the least important. A set of 23 characteristics for providing good pharmaceutical services in CPs and DPs was developed and attained approval from a sample of stakeholders. With further testing and wider discussion, it is hoped that the characteristics will form the basis of a quality improvement tool for CPs and DPs. © 2016 Royal Pharmaceutical Society.

The Canadian minimum dataset for chronic low back pain research: a cross-cultural adaptation of the National Institutes of Health Task Force Research Standards.

PubMed

Lacasse, Anaïs; Roy, Jean-Sébastien; Parent, Alexandre J; Noushi, Nioushah; Odenigbo, Chúk; Pagé, Gabrielle; Beaudet, Nicolas; Choinière, Manon; Stone, Laura S; Ware, Mark A

2017-01-01

To better standardize clinical and epidemiological studies about the prevalence, risk factors, prognosis, impact and treatment of chronic low back pain, a minimum data set was developed by the National Institutes of Health (NIH) Task Force on Research Standards for Chronic Low Back Pain. The aim of the present study was to develop a culturally adapted questionnaire that could be used for chronic low back pain research among French-speaking populations in Canada. The adaptation of the French Canadian version of the minimum data set was achieved according to guidelines for the cross-cultural adaptation of self-reported measures (double forward-backward translation, expert committee, pretest among 35 patients with pain in the low back region). Minor cultural adaptations were also incorporated into the English version by the expert committee (e.g., items about race/ethnicity, education level). This cross-cultural adaptation provides an equivalent French-Canadian version of the minimal data set questionnaire and a culturally adapted English-Canadian version. Modifications made to the original NIH minimum data set were minimized to facilitate comparison between the Canadian and American versions. The present study is a first step toward the use of a culturally adapted instrument for phenotyping French- and English-speaking low back pain patients in Canada. Clinicians and researchers will recognize the importance of this standardized tool and are encouraged to incorporate it into future research studies on chronic low back pain.

On the optimization of Gaussian basis sets

NASA Astrophysics Data System (ADS)

Petersson, George A.; Zhong, Shijun; Montgomery, John A.; Frisch, Michael J.

2003-01-01

A new procedure for the optimization of the exponents, αj, of Gaussian basis functions, Ylm(ϑ,φ)rle-αjr2, is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk, of the index, j: ln αj=∑k=0kmaxAkPk((2j-2)/(Nprim-1)-1), yields a new set of well-conditioned parameters, Ak, and a complete sequence of well-conditioned exponent optimizations proceeding from the even-tempered basis set (kmax=1) to a fully optimized basis set (kmax=Nprim-1). The error relative to the exact numerical self-consistent field limit for a six-term expansion is consistently no more than 25% larger than the error for the completely optimized basis set. Thus, there is no need to optimize more than six well-conditioned variational parameters, even for the largest sets of Gaussian primitives.

A proposed minimum data set for international primary care optometry: a modified Delphi study.

PubMed

Davey, Christopher J; Slade, Sarah V; Shickle, Darren

2017-07-01

To identify a minimum list of metrics of international relevance to public health, research and service development which can be extracted from practice management systems and electronic patient records in primary optometric practice. A two stage modified Delphi technique was used. Stage 1 categorised metrics that may be recorded as being part of a primary eye examination by their importance to research using the results from a previous survey of 40 vision science and public health academics. Delphi stage 2 then gauged the opinion of a panel of seven vision science academics and achieved consensus on contentious metrics and methods of grading/classification. A consensus regarding inclusion and response categories was achieved for nearly all metrics. A recommendation was made of 53 metrics which would be appropriate in a minimum data set. This minimum data set should be easily integrated into clinical practice yet allow vital data to be collected internationally from primary care optometry. It should not be mistaken for a clinical guideline and should not add workload to the optometrist. A pilot study incorporating an additional Delphi stage prior to implementation is advisable to refine some response categories. © 2017 The Authors. Ophthalmic and Physiological Optics published by John Wiley & Sons Ltd on behalf of College of Optometrists.

The migratory impact of minimum wage legislation: Puerto Rico, 1970-1987.

PubMed

Santiago, C E

1993-01-01

"This study examines the impact of minimum wage setting on labor migration. A multiple time series framework is applied to monthly data for Puerto Rico from 1970-1987. The results show that net emigration from Puerto Rico to the United States fell in response to significant changes in the manner in which minimum wage policy was conducted, particularly after 1974. The extent of commuter type labor migration between Puerto Rico and the United States is influenced by minimum wage policy, with potentially important consequences for human capital investment and long-term standards of living." excerpt

Biomarkers as Common Data Elements for Symptom and Self-Management Science.

PubMed

Page, Gayle G; Corwin, Elizabeth J; Dorsey, Susan G; Redeker, Nancy S; McCloskey, Donna Jo; Austin, Joan K; Guthrie, Barbara J; Moore, Shirley M; Barton, Debra; Kim, Miyong T; Docherty, Sharron L; Waldrop-Valverde, Drenna; Bailey, Donald E; Schiffman, Rachel F; Starkweather, Angela; Ward, Teresa M; Bakken, Suzanne; Hickey, Kathleen T; Renn, Cynthia L; Grady, Patricia

2018-05-01

Biomarkers as common data elements (CDEs) are important for the characterization of biobehavioral symptoms given that once a biologic moderator or mediator is identified, biologically based strategies can be investigated for treatment efforts. Just as a symptom inventory reflects a symptom experience, a biomarker is an indicator of the symptom, though not the symptom per se. The purposes of this position paper are to (a) identify a "minimum set" of biomarkers for consideration as CDEs in symptom and self-management science, specifically biochemical biomarkers; (b) evaluate the benefits and limitations of such a limited array of biomarkers with implications for symptom science; (c) propose a strategy for the collection of the endorsed minimum set of biologic samples to be employed as CDEs for symptom science; and (d) conceptualize this minimum set of biomarkers consistent with National Institute of Nursing Research (NINR) symptoms of fatigue, depression, cognition, pain, and sleep disturbance. From May 2016 through January 2017, a working group consisting of a subset of the Directors of the NINR Centers of Excellence funded by P20 or P30 mechanisms and NINR staff met bimonthly via telephone to develop this position paper suggesting the addition of biomarkers as CDEs. The full group of Directors reviewed drafts, provided critiques and suggestions, recommended the minimum set of biomarkers, and approved the completed document. Best practices for selecting, identifying, and using biological CDEs as well as challenges to the use of biological CDEs for symptom and self-management science are described. Current platforms for sample outcome sharing are presented. Finally, biological CDEs for symptom and self-management science are proposed along with implications for future research and use of CDEs in these areas. The recommended minimum set of biomarker CDEs include pro- and anti-inflammatory cytokines, a hypothalamic-pituitary-adrenal axis marker, cortisol, the neuropeptide brain-derived neurotrophic factor, and DNA polymorphisms. It is anticipated that this minimum set of biomarker CDEs will be refined as knowledge regarding biologic mechanisms underlying symptom and self-management science further develop. The incorporation of biological CDEs may provide insights into mechanisms of symptoms, effectiveness of proposed interventions, and applicability of chosen theoretical frameworks. Similarly, as for the previously suggested NINR CDEs for behavioral symptoms and self-management of chronic conditions, biological CDEs offer the potential for collaborative efforts that will strengthen symptom and self-management science. The use of biomarker CDEs in biobehavioral symptoms research will facilitate the reproducibility and generalizability of research findings and benefit symptom and self-management science. © 2018 Sigma Theta Tau International.

40 CFR 131.6 - Minimum requirements for water quality standards submission.

Code of Federal Regulations, 2014 CFR

2014-07-01

...)(2) and 303(c)(2) of the Act. (b) Methods used and analyses conducted to support water quality... scientific basis of the standards which do not include the uses specified in section 101(a)(2) of the Act as...

40 CFR 131.6 - Minimum requirements for water quality standards submission.

Code of Federal Regulations, 2012 CFR

2012-07-01

...)(2) and 303(c)(2) of the Act. (b) Methods used and analyses conducted to support water quality... scientific basis of the standards which do not include the uses specified in section 101(a)(2) of the Act as...

40 CFR 131.6 - Minimum requirements for water quality standards submission.

Code of Federal Regulations, 2013 CFR

2013-07-01

...)(2) and 303(c)(2) of the Act. (b) Methods used and analyses conducted to support water quality... scientific basis of the standards which do not include the uses specified in section 101(a)(2) of the Act as...

Long term pavement performance directive : annual profiler-dipstick comparisons

DOT National Transportation Integrated Search

1996-11-25

The objective of this directive is to initiate a formal program for Profiler - Dipstick comparisons. These comparison tests should be performed as a minimum, on an annual basis, or within 90 days after major repairs to any of the LTPP profile measure...

46 CFR 15.705 - Watches.

Code of Federal Regulations, 2014 CFR

2014-10-01

..., DEPARTMENT OF HOMELAND SECURITY MERCHANT MARINE OFFICERS AND SEAMEN MANNING REQUIREMENTS Limitations and... daily basis does not in itself constitute the establishment of a watch. The minimum safe manning levels specified in a vessel's COI or other safe manning document take into consideration routine maintenance...

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

PubMed

Zhu, Wuming; Trickey, S B

2017-12-28

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

NASA Astrophysics Data System (ADS)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets. Again they prove superior to conventional extended basis sets. Based on these results, we recommend our general approach as a highly efficient, accurate method for calculating weakly interacting systems.

An eigenvalue localization set for tensors and its applications.

PubMed

Zhao, Jianxing; Sang, Caili

2017-01-01

A new eigenvalue localization set for tensors is given and proved to be tighter than those presented by Li et al . (Linear Algebra Appl. 481:36-53, 2015) and Huang et al . (J. Inequal. Appl. 2016:254, 2016). As an application of this set, new bounds for the minimum eigenvalue of [Formula: see text]-tensors are established and proved to be sharper than some known results. Compared with the results obtained by Huang et al ., the advantage of our results is that, without considering the selection of nonempty proper subsets S of [Formula: see text], we can obtain a tighter eigenvalue localization set for tensors and sharper bounds for the minimum eigenvalue of [Formula: see text]-tensors. Finally, numerical examples are given to verify the theoretical results.

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.

On Making a Distinguished Vertex Minimum Degree by Vertex Deletion

NASA Astrophysics Data System (ADS)

Betzler, Nadja; Bredereck, Robert; Niedermeier, Rolf; Uhlmann, Johannes

For directed and undirected graphs, we study the problem to make a distinguished vertex the unique minimum-(in)degree vertex through deletion of a minimum number of vertices. The corresponding NP-hard optimization problems are motivated by applications concerning control in elections and social network analysis. Continuing previous work for the directed case, we show that the problem is W[2]-hard when parameterized by the graph's feedback arc set number, whereas it becomes fixed-parameter tractable when combining the parameters "feedback vertex set number" and "number of vertices to delete". For the so far unstudied undirected case, we show that the problem is NP-hard and W[1]-hard when parameterized by the "number of vertices to delete". On the positive side, we show fixed-parameter tractability for several parameterizations measuring tree-likeness, including a vertex-linear problem kernel with respect to the parameter "feedback edge set number". On the contrary, we show a non-existence result concerning polynomial-size problem kernels for the combined parameter "vertex cover number and number of vertices to delete", implying corresponding nonexistence results when replacing vertex cover number by treewidth or feedback vertex set number.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals

NASA Astrophysics Data System (ADS)

Liu, Chi; Kloppenburg, Jan; Kanai, Yosuke; Blum, Volker

The Bethe-Salpeter equation (BSE) approach based on the GW approximation has been shown to be successful for optical spectra prediction of solids and recently also for small molecules. We here present an all-electron implementation of the BSE using numeric atom-centered orbital (NAO) basis sets. In this work, we present benchmark of BSE implemented in FHI-aims for low-lying excitation energies for a set of small organic molecules, the well-known Thiel's set. The difference between our implementation (using an analytic continuation of the GW self-energy on the real axis) and the results generated by a fully frequency dependent GW treatment on the real axis is on the order of 0.07 eV for the benchmark molecular set. We study the convergence behavior to the complete basis set limit for excitation spectra, using a group of valence correlation consistent NAO basis sets (NAO-VCC-nZ), as well as for standard NAO basis sets for ground state DFT with extended augmentation functions (NAO+aug). The BSE results and convergence behavior are compared to linear-response time-dependent DFT, where excellent numerical convergence is shown for NAO+aug basis sets.

Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.

1990-01-01

The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.

On the performance of large Gaussian basis sets for the computation of total atomization energies

NASA Technical Reports Server (NTRS)

Martin, J. M. L.

1992-01-01

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

An Analysis of Minimum System Requirements to Support Computerized Adaptive Testing.

DTIC Science & Technology

1986-09-01

adaptive test ( CAT ); adaptive test ing A;4SRAC:’ (Continue on reverie of necessary and ident4f by block number) % This pape-r discusses the minimum system...requirements needed to develop a computerized adaptive test ( CAT ). It lists some of the benefits of adaptive testing, establishes a set of...discusses the minimum system requirements needed to develop a computerized adaptive test ( CAT ). It lists some of the benefits of adaptive testing

Design of a triple-bend isochronous achromat with minimum coherent-synchrotron-radiation-induced emittance growth

NASA Astrophysics Data System (ADS)

Venturini, M.

2016-06-01

Using a 1D steady-state free-space coherent synchrotron radiation (CSR) model, we identify a special design setting for a triple-bend isochronous achromat that yields vanishing emittance growth from CSR. When a more refined CSR model with transient effects is included in the analysis, numerical simulations show that the main effect of the transients is to shift the emittance growth minimum slightly, with the minimum changing only modestly.

Design of a triple-bend isochronous achromat with minimum coherent-synchrotron-radiation-induced emittance growth

DOE PAGES

Venturini, M.

2016-06-09

Using a 1D steady-state free-space coherent synchrotron radiation (CSR) model, we identify a special design setting for a triple-bend isochronous achromat that yields vanishing emittance growth from CSR. When a more refined CSR model with transient effects is included in the analysis, numerical simulations show that the main effect of the transients is to shift the emittance growth minimum slightly, with the minimum changing only modestly.

42 CFR 84.141 - Breathing gas; minimum requirements.

Code of Federal Regulations, 2013 CFR

2013-10-01

... SAFETY AND HEALTH RESEARCH AND RELATED ACTIVITIES APPROVAL OF RESPIRATORY PROTECTIVE DEVICES Supplied-Air...) Compressed, gaseous breathing air shall meet the applicable minimum grade requirements for Type I gaseous air set forth in the Compressed Gas Association Commodity Specification for Air, G-7.1, 1966 (Grade D or...

42 CFR 84.141 - Breathing gas; minimum requirements.

Code of Federal Regulations, 2011 CFR

2011-10-01

... SAFETY AND HEALTH RESEARCH AND RELATED ACTIVITIES APPROVAL OF RESPIRATORY PROTECTIVE DEVICES Supplied-Air...) Compressed, gaseous breathing air shall meet the applicable minimum grade requirements for Type I gaseous air set forth in the Compressed Gas Association Commodity Specification for Air, G-7.1, 1966 (Grade D or...

42 CFR 84.141 - Breathing gas; minimum requirements.

Code of Federal Regulations, 2014 CFR

2014-10-01

... SAFETY AND HEALTH RESEARCH AND RELATED ACTIVITIES APPROVAL OF RESPIRATORY PROTECTIVE DEVICES Supplied-Air...) Compressed, gaseous breathing air shall meet the applicable minimum grade requirements for Type I gaseous air set forth in the Compressed Gas Association Commodity Specification for Air, G-7.1, 1966 (Grade D or...

42 CFR 84.141 - Breathing gas; minimum requirements.

Code of Federal Regulations, 2012 CFR

2012-10-01

... SAFETY AND HEALTH RESEARCH AND RELATED ACTIVITIES APPROVAL OF RESPIRATORY PROTECTIVE DEVICES Supplied-Air...) Compressed, gaseous breathing air shall meet the applicable minimum grade requirements for Type I gaseous air set forth in the Compressed Gas Association Commodity Specification for Air, G-7.1, 1966 (Grade D or...

Maximum Likelihood and Minimum Distance Applied to Univariate Mixture Distributions.

ERIC Educational Resources Information Center

Wang, Yuh-Yin Wu; Schafer, William D.

This Monte-Carlo study compared modified Newton (NW), expectation-maximization algorithm (EM), and minimum Cramer-von Mises distance (MD), used to estimate parameters of univariate mixtures of two components. Data sets were fixed at size 160 and manipulated by mean separation, variance ratio, component proportion, and non-normality. Results…

Proposal for Support of Miami Inner City Marine Summer Intern Program, Dade County.

DTIC Science & Technology

1987-12-21

employer NUMBER OF POSITIONS ONE MINIMUM AGE 16 SPECIAL REQUIREMENTS * General Science * Basic knowledge of library orncedures, an interest in library ... science in helpful * Minimum Grade Point Average 3.0 DRESS REQUIREMENTS Discuss with employer JOB DESCRIPTION p. * Catalogs and files new sets of

78 FR 4855 - Random Drug Testing Rate for Covered Crewmembers

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-23

... DEPARTMENT OF HOMELAND SECURITY Coast Guard [Docket No. USCG-2009-0973] Random Drug Testing Rate for Covered Crewmembers AGENCY: Coast Guard, DHS. ACTION: Notice of minimum random drug testing rate. SUMMARY: The Coast Guard has set the calendar year 2013 minimum random drug testing rate at 25 percent of...

76 FR 79204 - Random Drug Testing Rate for Covered Crewmembers

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-21

... DEPARTMENT OF HOMELAND SECURITY Coast Guard [Docket No. USCG-2009-0973] Random Drug Testing Rate for Covered Crewmembers AGENCY: Coast Guard, DHS. ACTION: Notice of minimum random drug testing rate. SUMMARY: The Coast Guard has set the calendar year 2012 minimum random drug testing rate at 50 percent of...

29 CFR 570.119 - Fourteen-year minimum.

Code of Federal Regulations, 2010 CFR

2010-07-01

... occupations other than manufacturing and mining, the Secretary is authorized to issue regulations or orders... Subpart C of this part. 29-30 [Reserved] (a) Manufacturing, mining, or processing occupations; (b... of the user, the revised text is set forth as follows: § 570.119 Fourteen-year minimum. With respect...

76 FR 1448 - Random Drug Testing Rate for Covered Crewmembers

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-10

... DEPARTMENT OF HOMELAND SECURITY Coast Guard [Docket No. USCG-2009-0973] Random Drug Testing Rate for Covered Crewmembers AGENCY: Coast Guard, DHS. ACTION: Notice of minimum random drug testing rate. SUMMARY: The Coast Guard has set the calendar year 2011 minimum random drug testing rate at 50 percent of...

Studies of dished accelerator grids for 30-cm ion thrusters

NASA Technical Reports Server (NTRS)

Rawlin, V. K.

1973-01-01

Eighteen geometrically different sets of dished accelerator grids were tested on five 30-cm thrusters. The geometric variation of the grids included the grid-to-grid spacing, the screen and accelerator hole diameters and thicknesses, the screen and accelerator open area fractions, ratio of dish depth to dish diameter, compensation, and aperture shape. In general, the data taken over a range of beam currents for each grid set included the minimum total accelerating voltage required to extract a given beam current and the minimum accelerator grid voltage required to prevent electron backstreaming.

Political dreams, practical boundaries: the case of the Nursing Minimum Data Set, 1983-1990.

PubMed

Hobbs, Jennifer

2011-01-01

The initial development of the Nursing Minimum Data Set (NMDS) was analyzed based on archival material from Harriet Werley and Norma Lang, two nurses involved with the project, and American Nurses Association materials. The process of identifying information to be included in the NMDS was contentious. Individual nurses argued on behalf of particular data because of a strong belief in how nursing practice (through information collection) should be structured. Little attention was paid to existing practice conditions that would ultimately determine whether the NMDS would be used.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

50 CFR 260.6 - Terms defined.

Code of Federal Regulations, 2011 CFR

2011-10-01

... the processing, handling, transporting, and storage of fish and fishery products. Inspection... Secretary of the Department or any other officer or employee of the Department authorized to exercise the...” means the minimum basis of acceptability for human food purposes, of any fish or fishery product as...

12 CFR 325.5 - Miscellaneous.

Code of Federal Regulations, 2013 CFR

2013-01-01

... MAINTENANCE Minimum Capital Requirements § 325.5 Miscellaneous. (a) Intangible assets. Any intangible assets...-enhancing interest-only strips on a basis that is net of a proportional amount of any associated deferred tax liability recorded on the balance sheet. Any deferred tax liability netted in this manner cannot...

12 CFR 325.5 - Miscellaneous.

Code of Federal Regulations, 2014 CFR

2014-01-01

... MAINTENANCE Minimum Capital Requirements § 325.5 Miscellaneous. (a) Intangible assets. Any intangible assets...-enhancing interest-only strips on a basis that is net of a proportional amount of any associated deferred tax liability recorded on the balance sheet. Any deferred tax liability netted in this manner cannot...

Comparative mapping and rapid karyotypic evolution in the genus helianthus.

PubMed Central

Burke, John M; Lai, Zhao; Salmaso, Marzia; Nakazato, Takuya; Tang, Shunxue; Heesacker, Adam; Knapp, Steven J; Rieseberg, Loren H

2004-01-01

Comparative genetic linkage maps provide a powerful tool for the study of karyotypic evolution. We constructed a joint SSR/RAPD genetic linkage map of the Helianthus petiolaris genome and used it, along with an integrated SSR genetic linkage map derived from four independent H. annuus mapping populations, to examine the evolution of genome structure between these two annual sunflower species. The results of this work indicate the presence of 27 colinear segments resulting from a minimum of eight translocations and three inversions. These 11 rearrangements are more than previously suspected on the basis of either cytological or genetic map-based analyses. Taken together, these rearrangements required a minimum of 20 chromosomal breakages/fusions. On the basis of estimates of the time since divergence of these two species (750,000-1,000,000 years), this translates into an estimated rate of 5.5-7.3 chromosomal rearrangements per million years of evolution, the highest rate reported for any taxonomic group to date. PMID:15166168

Genetic Changes Accompanying the Domestication of Pisum sativum: Is there a Common Genetic Basis to the ‘Domestication Syndrome’ for Legumes?

PubMed Central

Weeden, Norman F.

2007-01-01

Background and Aims The changes that occur during the domestication of crops such as maize and common bean appear to be controlled by relatively few genes. This study investigates the genetic basis of domestication in pea (Pisum sativum) and compares the genes involved with those determined to be important in common bean domestication. Methods Quantitative trait loci and classical genetic analysis are used to investigate and identify the genes modified at three stages of the domestication process. Five recombinant inbred populations involving crosses between different lines representing different stages are examined. Key Results A minimum of 15 known genes, in addition to a relatively few major quantitative trait loci, are identified as being critical to the domestication process. These genes control traits such as pod dehiscence, seed dormancy, seed size and other seed quality characters, stem height, root mass, and harvest index. Several of the genes have pleiotropic effects that in species possessing a more rudimentary genetic characterization might have been interpreted as clusters of genes. Very little evidence for gene clustering was found in pea. When compared with common bean, pea has used a different set of genes to produce the same or similar phenotypic changes. Conclusions Similar to results for common bean, relatively few genes appear to have been modified during the domestication of pea. However, the genes involved are different, and there does not appear to be a common genetic basis to ‘domestication syndrome’ in the Fabaceae. PMID:17660515

Are Vancomycin Trough Concentrations Adequate for Optimal Dosing?

PubMed Central

Youn, Gilmer; Jones, Brenda; Jelliffe, Roger W.; Drusano, George L.; Rodvold, Keith A.; Lodise, Thomas P.

2014-01-01

The current vancomycin therapeutic guidelines recommend the use of only trough concentrations to manage the dosing of adults with Staphylococcus aureus infections. Both vancomycin efficacy and toxicity are likely to be related to the area under the plasma concentration-time curve (AUC). We assembled richly sampled vancomycin pharmacokinetic data from three studies comprising 47 adults with various levels of renal function. With Pmetrics, the nonparametric population modeling package for R, we compared AUCs estimated from models derived from trough-only and peak-trough depleted versions of the full data set and characterized the relationship between the vancomycin trough concentration and AUC. The trough-only and peak-trough depleted data sets underestimated the true AUCs compared to the full model by a mean (95% confidence interval) of 23% (11 to 33%; P = 0.0001) and 14% (7 to 19%; P < 0.0001), respectively. In contrast, using the full model as a Bayesian prior with trough-only data allowed 97% (93 to 102%; P = 0.23) accurate AUC estimation. On the basis of 5,000 profiles simulated from the full model, among adults with normal renal function and a therapeutic AUC of ≥400 mg · h/liter for an organism for which the vancomycin MIC is 1 mg/liter, approximately 60% are expected to have a trough concentration below the suggested minimum target of 15 mg/liter for serious infections, which could result in needlessly increased doses and a risk of toxicity. Our data indicate that adjustment of vancomycin doses on the basis of trough concentrations without a Bayesian tool results in poor achievement of maximally safe and effective drug exposures in plasma and that many adults can have an adequate vancomycin AUC with a trough concentration of <15 mg/liter. PMID:24165176

78 FR 21955 - Agency Information Collection Activities: Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-12

... Set was developed specifically for use in LTCHs for data collection of NQF 0678 Pressure Ulcer measures beginning October 1, 2012, with the understanding that the data set would expand in future... well-known and clinically established data sets, including but not limited to the Minimum Data Set 3.0...

The price of a drink: the potential of alcohol minimum unit pricing as a public health measure in the UK.

PubMed

Rice, Peter; Drummond, Colin

2012-09-01

The UK has seen a dramatic increase in alcohol consumption and alcohol-related harm over the past 30 years. Alcohol taxation has long been considered a key method of controlling alcohol-related harm but a combination of factors has recently led to consideration of methods which affect the price of the cheapest alcohol as a means of improved targeting of alcohol control measures to curb the consumption of the heaviest drinkers. Although much of the evidence in favour of setting a minimum price of a unit of alcohol is based on complex econometric models rather than empirical data, all jurisdictions within the UK now intend to make selling alcohol below a set price illegal, which will provide a naturalistic experiment allowing assessment of the impact of minimum pricing.

Minimum risk wavelet shrinkage operator for Poisson image denoising.

PubMed

Cheng, Wu; Hirakawa, Keigo

2015-05-01

The pixel values of images taken by an image sensor are said to be corrupted by Poisson noise. To date, multiscale Poisson image denoising techniques have processed Haar frame and wavelet coefficients--the modeling of coefficients is enabled by the Skellam distribution analysis. We extend these results by solving for shrinkage operators for Skellam that minimizes the risk functional in the multiscale Poisson image denoising setting. The minimum risk shrinkage operator of this kind effectively produces denoised wavelet coefficients with minimum attainable L2 error.

Trellis coding with multidimensional QAM signal sets

NASA Technical Reports Server (NTRS)

Pietrobon, Steven S.; Costello, Daniel J.

1993-01-01

Trellis coding using multidimensional QAM signal sets is investigated. Finite-size 2D signal sets are presented that have minimum average energy, are 90-deg rotationally symmetric, and have from 16 to 1024 points. The best trellis codes using the finite 16-QAM signal set with two, four, six, and eight dimensions are found by computer search (the multidimensional signal set is constructed from the 2D signal set). The best moderate complexity trellis codes for infinite lattices with two, four, six, and eight dimensions are also found. The minimum free squared Euclidean distance and number of nearest neighbors for these codes were used as the selection criteria. Many of the multidimensional codes are fully rotationally invariant and give asymptotic coding gains up to 6.0 dB. From the infinite lattice codes, the best codes for transmitting J, J + 1/4, J + 1/3, J + 1/2, J + 2/3, and J + 3/4 bit/sym (J an integer) are presented.

42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

Code of Federal Regulations, 2010 CFR

2010-10-01

... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule basis...

The Canadian minimum dataset for chronic low back pain research: a cross-cultural adaptation of the National Institutes of Health Task Force Research Standards

PubMed Central

Lacasse, Anaïs; Roy, Jean-Sébastien; Parent, Alexandre J.; Noushi, Nioushah; Odenigbo, Chúk; Pagé, Gabrielle; Beaudet, Nicolas; Choinière, Manon; Stone, Laura S.; Ware, Mark A.

2017-01-01

Background: To better standardize clinical and epidemiological studies about the prevalence, risk factors, prognosis, impact and treatment of chronic low back pain, a minimum data set was developed by the National Institutes of Health (NIH) Task Force on Research Standards for Chronic Low Back Pain. The aim of the present study was to develop a culturally adapted questionnaire that could be used for chronic low back pain research among French-speaking populations in Canada. Methods: The adaptation of the French Canadian version of the minimum data set was achieved according to guidelines for the cross-cultural adaptation of self-reported measures (double forward-backward translation, expert committee, pretest among 35 patients with pain in the low back region). Minor cultural adaptations were also incorporated into the English version by the expert committee (e.g., items about race/ethnicity, education level). Results: This cross-cultural adaptation provides an equivalent French-Canadian version of the minimal data set questionnaire and a culturally adapted English-Canadian version. Modifications made to the original NIH minimum data set were minimized to facilitate comparison between the Canadian and American versions. Interpretation: The present study is a first step toward the use of a culturally adapted instrument for phenotyping French- and English-speaking low back pain patients in Canada. Clinicians and researchers will recognize the importance of this standardized tool and are encouraged to incorporate it into future research studies on chronic low back pain. PMID:28401140

Quantitative Comparison of Minimum Inductance and Minimum Power Algorithms for the Design of Shim Coils for Small Animal Imaging

PubMed Central

HUDSON, PARISA; HUDSON, STEPHEN D.; HANDLER, WILLIAM B.; SCHOLL, TIMOTHY J.; CHRONIK, BLAINE A.

2010-01-01

High-performance shim coils are required for high-field magnetic resonance imaging and spectroscopy. Complete sets of high-power and high-performance shim coils were designed using two different methods: the minimum inductance and the minimum power target field methods. A quantitative comparison of shim performance in terms of merit of inductance (ML) and merit of resistance (MR) was made for shim coils designed using the minimum inductance and the minimum power design algorithms. In each design case, the difference in ML and the difference in MR given by the two design methods was <15%. Comparison of wire patterns obtained using the two design algorithms show that minimum inductance designs tend to feature oscillations within the current density; while minimum power designs tend to feature less rapidly varying current densities and lower power dissipation. Overall, the differences in coil performance obtained by the two methods are relatively small. For the specific case of shim systems customized for small animal imaging, the reduced power dissipation obtained when using the minimum power method is judged to be more significant than the improvements in switching speed obtained from the minimum inductance method. PMID:20411157

Quantum-state comparison and discrimination

NASA Astrophysics Data System (ADS)

Hayashi, A.; Hashimoto, T.; Horibe, M.

2018-05-01

We investigate the performance of discrimination strategy in the comparison task of known quantum states. In the discrimination strategy, one infers whether or not two quantum systems are in the same state on the basis of the outcomes of separate discrimination measurements on each system. In some cases with more than two possible states, the optimal strategy in minimum-error comparison is that one should infer the two systems are in different states without any measurement, implying that the discrimination strategy performs worse than the trivial "no-measurement" strategy. We present a sufficient condition for this phenomenon to happen. For two pure states with equal prior probabilities, we determine the optimal comparison success probability with an error margin, which interpolates the minimum-error and unambiguous comparison. We find that the discrimination strategy is not optimal except for the minimum-error case.

Projected Hybrid Orbitals: A General QM/MM Method

PubMed Central

2015-01-01

A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region. PMID:25317748

UNICEF News, Issue 73: Education.

ERIC Educational Resources Information Center

United Nations Children's Fund, New York, NY.

This quarterly publication from UNICEF, announced here on a one time basis, reviews the Fund's activities in health, education, and nutrition for the children of developing countries. The following is a sample of articles from this issue devoted to education: "New Targets" discusses recommendations for emphasizing minimum education,…

π-Stacking, C-H/π, and halogen bonding interactions in bromobenzene and mixed bromobenzene-benzene clusters.

PubMed

Reid, Scott A; Nyambo, Silver; Muzangwa, Lloyd; Uhler, Brandon

2013-12-19

Noncovalent interactions play an important role in many chemical and biochemical processes. Building upon our recent study of the homoclusters of chlorobenzene, where π-π stacking and CH/π interactions were identified as the most important binding motifs, in this work we present a study of bromobenzene (PhBr) and mixed bromobenzene-benzene clusters. Electronic spectra in the region of the PhBr monomer S0-S1 (ππ*) transition were obtained using resonant two-photon ionization (R2PI) methods combined with time-of-flight mass analysis. As previously found for related systems, the PhBr cluster spectra show a broad feature whose center is red-shifted from the monomer absorption, and electronic structure calculations indicate the presence of multiple isomers and Franck-Condon activity in low-frequency intermolecular modes. Calculations at the M06-2X/aug-cc-pVDZ level find in total eight minimum energy structures for the PhBr dimer: four π-stacked structures differing in the relative orientation of the Br atoms (denoted D1-D4), one T-shaped structure (D5), and three halogen bonded structures (D6-D8). The calculated binding energies of these complexes, corrected for basis set superposition error (BSSE) and zero-point energy (ZPE), are in the range of -6 to -24 kJ/mol. Time-dependent density functional theory (TDDFT) calculations predict that these isomers absorb over a range that is roughly consistent with the breadth of the experimental spectrum. To examine the influence of dipole-dipole interaction, R2PI spectra were also obtained for the mixed PhBr···benzene dimer, where the spectral congestion is reduced and clear vibrational structure is observed. This structure is well-simulated by Franck-Condon calculations that incorporate the lowest frequency intermolecular modes. Calculations find four minimum energy structures for the mixed dimer and predict that the binding energy of the global minimum is reduced by ~30% relative to the global minimum PhBr dimer structure.

Evaluation of Precipitation Detection over Various Surfaces from Passive Microwave Imagers and Sounders

NASA Technical Reports Server (NTRS)

Munchak, S. Joseph; Skofronick-Jackson, Gail

2012-01-01

During the middle part of this decade a wide variety of passive microwave imagers and sounders will be unified in the Global Precipitation Measurement (GPM) mission to provide a common basis for frequent (3 hr), global precipitation monitoring. The ability of these sensors to detect precipitation by discerning it from non-precipitating background depends upon the channels available and characteristics of the surface and atmosphere. This study quantifies the minimum detectable precipitation rate and fraction of precipitation detected for four representative instruments (TMI, GMI, AMSU-A, and AMSU-B) that will be part of the GPM constellation. Observations for these instruments were constructed from equivalent channels on the SSMIS instrument on DMSP satellites F16 and F17 and matched to precipitation data from NOAA's National Mosaic and QPE (NMQ) during 2009 over the continuous United States. A variational optimal estimation retrieval of non-precipitation surface and atmosphere parameters was used to determine the consistency between the observed brightness temperatures and these parameters, with high cost function values shown to be related to precipitation. The minimum detectable precipitation rate, defined as the lowest rate for which probability of detection exceeds 50%, and the detected fraction of precipitation, are reported for each sensor, surface type (ocean, coast, bare land, snow cover) and precipitation type (rain, mix, snow). The best sensors over ocean and bare land were GMI (0.22 mm/hr minimum threshold and 90% of precipitation detected) and AMSU (0.26 mm/hr minimum threshold and 81% of precipitation detected), respectively. Over coasts (0.74 mm/hr threshold and 12% detected) and snow-covered surfaces (0.44 mm/hr threshold and 23% detected), AMSU again performed best but with much lower detection skill, whereas TMI had no skill over these surfaces. The sounders (particularly over water) benefited from the use of re-analysis data (vs. climatology) to set the a-priori atmospheric state and all instruments benefit from the use of a conditional snow cover emissivity database over land. It is recommended that real-time sources of these data be used in the operational GPM precipitation algorithms.

A novel Gaussian-Sinc mixed basis set for electronic structure calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

2015-08-14

A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree–Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the “localized” and “delocalized” regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the “delocalized” regions and the atom-centered Gaussian functions are used to represent the “localized” regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definablemore » and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree–Fock energies for atoms up to neon, the diatomic systems H{sub 2}, O{sub 2}, and N{sub 2}, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hill, J. Grant, E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu; Peterson, Kirk A., E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of themore » spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.« less

Minimum viable populations: Is there a 'magic number' for conservation practitioners?

Treesearch

Curtis H. Flather; Gregory D. Hayward; Steven R. Beissinger; Philip A. Stephens

2011-01-01

Establishing species conservation priorities and recovery goals is often enhanced by extinction risk estimates. The need to set goals, even in data-deficient situations, has prompted researchers to ask whether general guidelines could replace individual estimates of extinction risk. To inform conservation policy, recent studies have revived the concept of the minimum...

Minimum Input Techniques for Valley Oak Restocking

Treesearch

Elizabeth A. Bernhardt; Tedmund J. Swiecki

1991-01-01

We set up experiments at four locations in northern California to demonstrate minimum input techniques for restocking valley oak, Quercus lobata. Overall emergence of acorns planted in 1989 ranged from 47 to 61 percent. Use of supplemental irrigation had a significant positive effect on seedling growth at two of three sites. Mulch, of organic...

75 FR 39023 - Current List of Laboratories Which Meet Minimum Standards To Engage in Urine Drug Testing for...

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2010-07-07

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2010-03-01

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2010-02-01

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2010-01-04

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2010-06-10

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75 FR 55795 - Current List of Laboratories Which Meet Minimum Standards To Engage in Urine Drug Testing for...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-14

... Current List of Laboratories Which Meet Minimum Standards To Engage in Urine Drug Testing for Federal... Drug Testing Programs (Mandatory Guidelines). The Mandatory Guidelines were first published in the... of Laboratories Engaged in Urine Drug Testing for Federal Agencies,'' sets strict standards that...

The Effects of Minimum Wages on Teenage Employment, Enrollment, and Idleness.

ERIC Educational Resources Information Center

Neumark, David

A study described the effects of minimum wages on teenagers by using individual-level panel data on school and work transitions of teenagers. Panel data from 1979-92 measuring transitions among alternative employment and enrollment activities of teenagers were obtained from matched Current Population Surveys data sets. Findings indicated that…

Minimum Wage Effects throughout the Wage Distribution

ERIC Educational Resources Information Center

Neumark, David; Schweitzer, Mark; Wascher, William

2004-01-01

This paper provides evidence on a wide set of margins along which labor markets can adjust in response to increases in the minimum wage, including wages, hours, employment, and ultimately labor income. Not surprisingly, the evidence indicates that low-wage workers are most strongly affected, while higher-wage workers are little affected. Workers…

When Do Laws Matter? National Minimum-Age-of-Marriage Laws, Child Rights, and Adolescent Fertility, 1989–2007

PubMed Central

Kim, Minzee; Longhofer, Wesley; Boyle, Elizabeth Heger; Nyseth, Hollie

2014-01-01

Using the case of adolescent fertility, we ask the questions of whether and when national laws have an effect on outcomes above and beyond the effects of international law and global organizing. To answer these questions, we utilize a fixed-effect time-series regression model to analyze the impact of minimum-age-of-marriage laws in 115 poor- and middle-income countries from 1989 to 2007. We find that countries with strict laws setting the minimum age of marriage at 18 experienced the most dramatic decline in rates of adolescent fertility. Trends in countries that set this age at 18 but allowed exceptions (for example, marriage with parental consent) were indistinguishable from countries that had no such minimum-age-of-marriage law. Thus, policies that adhere strictly to global norms are more likely to elicit desired outcomes. The article concludes with a discussion of what national law means in a diffuse global system where multiple actors and institutions make the independent effect of law difficult to identify. PMID:25525281

Surface structure analysis of BaSi2(100) epitaxial film grown on Si(111) using CAICISS

NASA Astrophysics Data System (ADS)

Okasaka, Shouta; Kubo, Osamu; Tamba, Daiki; Ohashi, Tomohiro; Tabata, Hiroshi; Katayama, Mitsuhiro

2015-05-01

Geometry and surface structure of a BaSi2(100) film on Si(111) formed by reactive deposition epitaxy (RDE) have been investigated using coaxial impact-collision ion scattering spectroscopy and atomic force microscopy. BaSi2(100) film can be grown only when the Ba deposition rate is sufficiently fast. It is revealed that a BaSi2(100) film grown at 600 °C has better crystallinity than a film grown at 750 °C owing to the mixture of planes other than (100) in the RDE process at higher temperatures. The azimuth angle dependence of the scattering intensity from Ba shows sixfold symmetry, indicating that the minimum height of surface steps on BaSi2(100) is half of the length of unit cell. By comparing the simulated azimuth angle dependences for more than ten surface models with experimental one, it is strongly indicated that the surface of a BaSi2(100) film grown on Si(111) is terminated by Si tetrahedra.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies

PubMed Central

Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-01-01

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods’ performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. PMID:27993672

Quantitative three-dimensional dynamic imaging of structure and function of the cardiopulmonary and circulatory systems in all regions of the body

NASA Technical Reports Server (NTRS)

Sturm, R. E.; Ritman, E. L.; Wood, E. H.

1975-01-01

The background for, and design of a third generation, general purpose, all electronic spatial scanning system, the DSR is described. Its specified performance capabilities provide dynamic and stop action three dimensional spatial reconstructions of any portion of the body based on a minimum exposure time of 0.01 second for each 28 multiplanar 180 deg scanning set, a maximum scan repetition rate of sixty 28 multiplane scan sets per second, each scan set consisting of a maximum of 240 parallel cross sections of a minimum thickness of 0.9 mm, and encompassing a maximum cylindrical volume about 23 cm in length and up to 38 cm in diameter.

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

PubMed

Manna, Debashree; Kesharwani, Manoj K; Sylvetsky, Nitai; Martin, Jan M L

2017-07-11

Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined at the MP2 and CCSD(T) levels with both conventional and explicitly correlated (F12) approaches. The basis set convergence of both conventional and explicitly correlated methods has been investigated in detail, both with and without counterpoise corrections. For the MP2 and CCSD-MP2 contributions, rapid basis set convergence observed with explicitly correlated methods is compared to conventional methods. However, conventional, orbital-based calculations are preferred for the calculation of the (T) term, since it does not benefit from F12. CCSD(F12*) converges somewhat faster with the basis set than CCSD-F12b for the CCSD-MP2 term. The performance of various DFT methods is also evaluated for the BEGDB data set, and results show that Head-Gordon's ωB97X-V and ωB97M-V functionals outperform all other DFT functionals. Counterpoise-corrected DSD-PBEP86 and raw DSD-PBEPBE-NL also perform well and are close to MP2 results. In the WATER27 data set, the anionic (deprotonated) water clusters exhibit unacceptably slow basis set convergence with the regular cc-pVnZ-F12 basis sets, which have only diffuse s and p functions. To overcome this, we have constructed modified basis sets, denoted aug-cc-pVnZ-F12 or aVnZ-F12, which have been augmented with diffuse functions on the higher angular momenta. The calculated final dissociation energies of BEGDB and WATER27 data sets are available in the Supporting Information. Our best calculated dissociation energies can be reproduced through n-body expansion, provided one pushes to the basis set and electron correlation limit for the two-body term; for the three-body term, post-MP2 contributions (particularly CCSD-MP2) are important for capturing the three-body dispersion effects. Terms beyond four-body can be adequately captured at the MP2-F12 level.

On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

1996-01-01

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

Automated platform for designing multiple robot work cells

NASA Astrophysics Data System (ADS)

Osman, N. S.; Rahman, M. A. A.; Rahman, A. A. Abdul; Kamsani, S. H.; Bali Mohamad, B. M.; Mohamad, E.; Zaini, Z. A.; Rahman, M. F. Ab; Mohamad Hatta, M. N. H.

2017-06-01

Designing the multiple robot work cells is very knowledge-intensive, intricate, and time-consuming process. This paper elaborates the development process of a computer-aided design program for generating the multiple robot work cells which offer a user-friendly interface. The primary purpose of this work is to provide a fast and easy platform for less cost and human involvement with minimum trial and errors adjustments. The automated platform is constructed based on the variant-shaped configuration concept with its mathematical model. A robot work cell layout, system components, and construction procedure of the automated platform are discussed in this paper where integration of these items will be able to automatically provide the optimum robot work cell design according to the information set by the user. This system is implemented on top of CATIA V5 software and utilises its Part Design, Assembly Design, and Macro tool. The current outcomes of this work provide a basis for future investigation in developing a flexible configuration system for the multiple robot work cells.

Sampling scheme for pyrethroids on multiple surfaces on commercial aircrafts

PubMed Central

MOHAN, KRISHNAN R.; WEISEL, CLIFFORD P.

2015-01-01

A wipe sampler for the collection of permethrin from soft and hard surfaces has been developed for use in aircraft. “Disinsection” or application of pesticides, predominantly pyrethrods, inside commercial aircraft is routinely required by some countries and is done on an as-needed basis by airlines resulting in potential pesticide dermal and inhalation exposures to the crew and passengers. A wipe method using filter paper and water was evaluated for both soft and hard aircraft surfaces. Permethrin was analyzed by GC/MS after its ultrasonication extraction from the sampling medium into hexane and volume reduction. Recoveries, based on spraying known levels of permethrin, were 80–100% from table trays, seat handles and rugs; and 40–50% from seat cushions. The wipe sampler is easy to use, requires minimum training, is compatible with the regulations on what can be brought through security for use on commercial aircraft, and readily adaptable for use in residential and other settings. PMID:19756041

A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil

PubMed Central

2015-01-01

Accurate excited-state quantum chemical calculations on 2-thiouracil, employing large active spaces and up to quadruple-ζ quality basis sets in multistate complete active space perturbation theory calculations, are reported. The results suggest that the main relaxation path for 2-thiouracil after photoexcitation should be S2 → S1 → T2 → T1, and that this relaxation occurs on a subpicosecond time scale. There are two deactivation pathways from the initially excited bright S2 state to S1, one of which is nearly barrierless and should promote ultrafast internal conversion. After relaxation to the S1 minimum, small singlet–triplet energy gaps and spin–orbit couplings of about 130 cm–1 are expected to facilitate intersystem crossing to T2, from where very fast internal conversion to T1 occurs. An important finding is that 2-thiouracil shows strong pyramidalization at the carbon atom of the thiocarbonyl group in several excited states. PMID:26284285

Fourier transform infrared spectra and normal mode analysis of drug molecules: Zidovudine

NASA Astrophysics Data System (ADS)

Jain, Nivedita; Prabhakar, Santosh; Singh, R. A.

2013-03-01

The FTIR spectra of zidovudine molecule have been recorded in the range 4000-400 cm-1. The title compound is used as a drug against AIDS or HIV. The molecular structure, fundamental vibrational frequencies and intensities of vibrational bands are evaluated using density functional theory (DFT) using BLYP, B3LYP, B3PW91 and MPW1PW91 methods with 6-31+G(d,p) standard basis set. Comparison of simulated spectra with the experimental spectrum provides important informations and the ability of the computational method to describe the vibrational modes. These calculations have allowed finding most stable conformational structure of AZT. Calculated results of the title compound indicate that the drug molecule has syn orientation. The glycosidic bond in AZT and a minimum-energy structure in which the glycosy torsion angle χ and torsion angle γ values are consistent with those in the conformation of AZT in the AZT5-triphosphate bound to HIV RT is determined.

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

NASA Technical Reports Server (NTRS)

Chong, D. P.; Langhoff, S. R.

1982-01-01

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

A new basis set for molecular bending degrees of freedom.

PubMed

Jutier, Laurent

2010-07-21

We present a new basis set as an alternative to Legendre polynomials for the variational treatment of bending vibrational degrees of freedom in order to highly reduce the number of basis functions. This basis set is inspired from the harmonic oscillator eigenfunctions but is defined for a bending angle in the range theta in [0:pi]. The aim is to bring the basis functions closer to the final (ro)vibronic wave functions nature. Our methodology is extended to complicated potential energy surfaces, such as quasilinearity or multiequilibrium geometries, by using several free parameters in the basis functions. These parameters allow several density maxima, linear or not, around which the basis functions will be mainly located. Divergences at linearity in integral computations are resolved as generalized Legendre polynomials. All integral computations required for the evaluation of molecular Hamiltonian matrix elements are given for both discrete variable representation and finite basis representation. Convergence tests for the low energy vibronic states of HCCH(++), HCCH(+), and HCCS are presented.

A Preliminary Investigation of the Direct Standard Setting Method.

ERIC Educational Resources Information Center

Jones, J. Patrick; And Others

Three studies assessed the psychometric characteristics of the Direct Standard Setting Method (DSSM). The Angoff technique was also used in each study. The DSSM requires judges to consider an examination 10 items at a time and determine the minimum items in that set a candidate should answer correctly to receive the credential. Nine judges set a…

75 FR 20627 - Biweekly Notice: Applications and Amendments to Facility Operating Licenses Involving No...

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2010-04-20

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Objective Testing To Assess Teacher Competency: Emerging Legal Issues.

ERIC Educational Resources Information Center

Beckham, Joseph C.

Use of nationally standardized tests to determine teacher competency continues to be a subject for review in state and federal courts. School district policies have promoted minimum score requirements as a basis for employment decisions concerning certification, hiring, renewal, promotion, and merit pay. Legal challenges to these policies focus…

42 CFR 422.382 - Minimum net worth amount.

Code of Federal Regulations, 2014 CFR

2014-10-01

... that CMS considers appropriate to reduce, control or eliminate start-up administrative costs. (b) After... amount equal to the sum of— (i) Eight percent of annual health care expenditures paid on a non-capitated basis to non-affiliated providers; and (ii) Four percent of annual health care expenditures paid on a...

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim

2009-11-01

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (˜0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use of the 3C(D) Ansatz is preferred for MP2-F12 CBS extrapolations. Optimal values of the geminal Slater exponent are presented for the diagonal, fixed amplitude Ansatz in MP2-F12 calculations, and these are also recommended for CCSD-F12b calculations.

An indirect method for numerical optimization using the Kreisselmeir-Steinhauser function

NASA Technical Reports Server (NTRS)

Wrenn, Gregory A.

1989-01-01

A technique is described for converting a constrained optimization problem into an unconstrained problem. The technique transforms one of more objective functions into reduced objective functions, which are analogous to goal constraints used in the goal programming method. These reduced objective functions are appended to the set of constraints and an envelope of the entire function set is computed using the Kreisselmeir-Steinhauser function. This envelope function is then searched for an unconstrained minimum. The technique may be categorized as a SUMT algorithm. Advantages of this approach are the use of unconstrained optimization methods to find a constrained minimum without the draw down factor typical of penalty function methods, and that the technique may be started from the feasible or infeasible design space. In multiobjective applications, the approach has the advantage of locating a compromise minimum design without the need to optimize for each individual objective function separately.

Microgravity

NASA Image and Video Library

1992-10-01

MSFC Test Engineer performing a functional test on the TES. The TES can be operated as a refrigerator, with a minimum set point temperature of 4.0 degrees C, or as an incubator, with a maximum set point temperature 40.0 degrees C of the set point. The TES can be set to maintain a constant temperature or programmed to change temperature settings over time, internal temperature recorded by a date logger.

Effect of normalization methods on the performance of supervised learning algorithms applied to HTSeq-FPKM-UQ data sets: 7SK RNA expression as a predictor of survival in patients with colon adenocarcinoma.

PubMed

Shahriyari, Leili

2017-11-03

One of the main challenges in machine learning (ML) is choosing an appropriate normalization method. Here, we examine the effect of various normalization methods on analyzing FPKM upper quartile (FPKM-UQ) RNA sequencing data sets. We collect the HTSeq-FPKM-UQ files of patients with colon adenocarcinoma from TCGA-COAD project. We compare three most common normalization methods: scaling, standardizing using z-score and vector normalization by visualizing the normalized data set and evaluating the performance of 12 supervised learning algorithms on the normalized data set. Additionally, for each of these normalization methods, we use two different normalization strategies: normalizing samples (files) or normalizing features (genes). Regardless of normalization methods, a support vector machine (SVM) model with the radial basis function kernel had the maximum accuracy (78%) in predicting the vital status of the patients. However, the fitting time of SVM depended on the normalization methods, and it reached its minimum fitting time when files were normalized to the unit length. Furthermore, among all 12 learning algorithms and 6 different normalization techniques, the Bernoulli naive Bayes model after standardizing files had the best performance in terms of maximizing the accuracy as well as minimizing the fitting time. We also investigated the effect of dimensionality reduction methods on the performance of the supervised ML algorithms. Reducing the dimension of the data set did not increase the maximum accuracy of 78%. However, it leaded to discovery of the 7SK RNA gene expression as a predictor of survival in patients with colon adenocarcinoma with accuracy of 78%. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

12 CFR Appendix M1 to Part 226 - Repayment Disclosures

Code of Federal Regulations, 2014 CFR

2014-01-01

... a fixed period of time, as set forth by the card issuer. (2) “Deferred interest or similar plan... calculating the minimum payment repayment estimate, card issuers must use the minimum payment formula(s) that... purchases, such as a “club plan purchase.” Also, assume that based on a consumer's balances in these...

12 CFR Appendix M1 to Part 226 - Repayment Disclosures

Code of Federal Regulations, 2013 CFR

2013-01-01

... a fixed period of time, as set forth by the card issuer. (2) “Deferred interest or similar plan... calculating the minimum payment repayment estimate, card issuers must use the minimum payment formula(s) that... purchases, such as a “club plan purchase.” Also, assume that based on a consumer's balances in these...

SOUTH CAROLINA GUIDE AND MINIMUM SPECIFICATIONS FOR MOBILE CLASSROOM UNITS.

ERIC Educational Resources Information Center

South Carolina State Education Finance Commission, Columbia. Office of Schoolhouse Planning.

THIS GUIDE OF REQUIRED AND RECOMMENDED STANDARDS FOR MOBILE CLASSROOM UNITS IS INTENDED TO--(1) PROVIDE A GUIDE TO LOCAL SCHOOL AUTHORITIES TO ASSIST THEM IN DETERMINING THE FEASIBILITY OF MOBILE UNITS, (2) SET MINIMUM SAFETY AND UTILITY REQUIREMENTS FOR MOBILE UNITS, (3) ASSURE LOCAL SCHOOL AUTHORITIES OF A MOBILE UNIT MEETING THE ABOVE…

A Study of Minimum Competency Programs. Final Comprehensive Report. Vol. 1. Vol. 2.

ERIC Educational Resources Information Center

Gorth, William Phillip; Perkins, Marcy R.

The status of minimum competency testing programs, as of June 30, 1979, is given through descriptions of 31 state programs and 20 local district programs. For each program, the following information is provided: legislative and policy history; implementation phase; goals; competencies to be tested; standards and standard setting; target groups and…

Minimum Requirements for Core Competency in Pediatric Pharmacy Practice.

PubMed

Boucher, Elizabeth A; Burke, Margaret M; Johnson, Peter N; Klein, Kristin C; Miller, Jamie L

2015-01-01

Colleges of pharmacy provide varying amounts of didactic and clinical hours in pediatrics resulting in variability in the knowledge, skills, and perceptions of new graduates toward pediatric pharmaceutical care. The Pediatric Pharmacy Advocacy Group (PPAG) endorses the application of a minimum set of core competencies for all pharmacists involved in the care of hospitalized children.

29 CFR 570.2 - Minimum age standards.

Code of Federal Regulations, 2010 CFR

2010-07-01

... and well-being (see subpart C of this part); and (ii) The Act sets an 18-year minimum age with respect... hazardous for the employment of minors of such age or detrimental to their health or well-being (see subpart... regulation or by order that the employment of employees between the ages of 14 and 16 years in occupations...

29 CFR 570.2 - Minimum age standards.

Code of Federal Regulations, 2014 CFR

2014-07-01

...) Occupations in agriculture. The Act sets a 16-year age minimum for employment in agriculture during school hours for the school district in which the employed minor is living at the time, and also for employment... parent on a farm owned or operated by such parent or person (see Subpart E-1 of this part). There is a...

29 CFR 570.2 - Minimum age standards.

Code of Federal Regulations, 2013 CFR

2013-07-01

...) Occupations in agriculture. The Act sets a 16-year age minimum for employment in agriculture during school hours for the school district in which the employed minor is living at the time, and also for employment... parent on a farm owned or operated by such parent or person (see Subpart E-1 of this part). There is a...

29 CFR 570.2 - Minimum age standards.

Code of Federal Regulations, 2011 CFR

2011-07-01

...) Occupations in agriculture. The Act sets a 16-year age minimum for employment in agriculture during school hours for the school district in which the employed minor is living at the time, and also for employment... parent on a farm owned or operated by such parent or person (see Subpart E-1 of this part). There is a...

29 CFR 570.2 - Minimum age standards.

Code of Federal Regulations, 2012 CFR

2012-07-01

...) Occupations in agriculture. The Act sets a 16-year age minimum for employment in agriculture during school hours for the school district in which the employed minor is living at the time, and also for employment... parent on a farm owned or operated by such parent or person (see Subpart E-1 of this part). There is a...

LATIN FOR SECONDARY SCHOOLS (A GUIDE TO MINIMUM ESSENTIALS).

ERIC Educational Resources Information Center

LEAMON, M. PHILLIP; AND OTHERS

A SET OF MINIMUM ESSENTIALS FOR EACH LEVEL OF A 4-YEAR SEQUENCE OF LATIN IN SECONDARY SCHOOLS IS PRESENTED IN THIS CURRICULUM GUIDE. FOLLOWING STATEMENTS OF THE OBJECTIVES OF LATIN STUDY--READING THE LATIN OF THE GREAT ROMAN AUTHORS, ATTAINING A LINGUISTIC PROFICIENCY, AND ACQUIRING A WIDER HISTORICAL AND CULTURAL AWARENESS--THE GUIDE OUTLINES FOR…

Correction of energy-dependent systematic errors in dual-energy X-ray CT using a basis material coefficients transformation method

NASA Astrophysics Data System (ADS)

Goh, K. L.; Liew, S. C.; Hasegawa, B. H.

1997-12-01

Computer simulation results from our previous studies showed that energy dependent systematic errors exist in the values of attenuation coefficient synthesized using the basis material decomposition technique with acrylic and aluminum as the basis materials, especially when a high atomic number element (e.g., iodine from radiographic contrast media) was present in the body. The errors were reduced when a basis set was chosen from materials mimicking those found in the phantom. In the present study, we employed a basis material coefficients transformation method to correct for the energy-dependent systematic errors. In this method, the basis material coefficients were first reconstructed using the conventional basis materials (acrylic and aluminum) as the calibration basis set. The coefficients were then numerically transformed to those for a more desirable set materials. The transformation was done at the energies of the low and high energy windows of the X-ray spectrum. With this correction method using acrylic and an iodine-water mixture as our desired basis set, computer simulation results showed that accuracy of better than 2% could be achieved even when iodine was present in the body at a concentration as high as 10% by mass. Simulation work had also been carried out on a more inhomogeneous 2D thorax phantom of the 3D MCAT phantom. The results of the accuracy of quantitation were presented here.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

PubMed

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies.

PubMed

Liu, Jia; Duffy, Ben A; Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-02-15

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods' performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. Copyright © 2016 Elsevier Inc. All rights reserved.

Point Set Denoising Using Bootstrap-Based Radial Basis Function.

PubMed

Liew, Khang Jie; Ramli, Ahmad; Abd Majid, Ahmad

2016-01-01

This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

Uniform electron gases. III. Low-density gases on three-dimensional spheres

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agboola, Davids; Knol, Anneke L.; Gill, Peter M. W., E-mail: peter.gill@anu.edu.au

2015-08-28

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGFmore » centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids — the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) — and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrational corrections to the Thomson energy.« less

[The principle of the energy minimum in ontogeny and the channeling of developmental processes].

PubMed

Ozerniuk, N D

1989-01-01

The principle of minimum of energy in ontogenesis has been formulated on the basis of data concerning age changes in energetic metabolism, as well as the influence of ecological factors on this process. According to this principle the smallest expenditures of energy are observed in the zone of the most favorable developmental conditions. The minimal level of energetic metabolism at every developmental stage that corresponds to the most stable state of organism is treated as homeostasis and the developmental stability is treated as homeorrhesis. Regulation mechanisms of energetic metabolism during ontogenesis and under the influence of environmental factors are analyzed.

Time-to-space mapping of a continuous light wave with picosecond time resolution based on an electrooptic beam deflection.

PubMed

Hisatake, S; Kobayashi, T

2006-12-25

We demonstrate a time-to-space mapping of an optical signal with a picosecond time resolution based on an electrooptic beam deflection. A time axis of the optical signal is mapped into a spatial replica by the deflection. We theoretically derive a minimum time resolution of the time-to-space mapping and confirm it experimentally on the basis of the pulse width of the optical pulses picked out from the deflected beam through a narrow slit which acts as a temporal window. We have achieved the minimum time resolution of 1.6+/-0.2 ps.

The ARMOUR Study: Anti-VEGF in Neovascular AMD--Our Understanding in a Real-World Indian Setting.

PubMed

Jain, Nimesh; Yadav, Naresh Kumar; Jayadev, Chaitra; Srinivasan, Priya; Mohan, Ashwin; Shetty, Bhujang K

2017-01-01

The aim of our study was to share our experience with anti-vascular endothelial growth factor (anti-VEGF) injections in the treatment of neovascular age-related macular degeneration (nAMD) in a real-world setting. A retrospective, observational study. Patients of Indian origin with nAMD receiving anti-VEGF with a minimum follow-up of 12 months were enrolled in this study. In group 1, patients were treated on a pro re nata (PRN) basis; in group 2, patients received a loading dose (3 injecti Results: Overall, we observed that 77.31% (92/119 eyes) of patients either maintained or had improved visual acuity at 12 months' follow-up. Similar visual outcome was observed in both groups. The average number of injections given in group 1 was 4.98 and in group 2 was 3.7. CDVA at 12 months was significantly correlated with type of drug molecule, CSFT at 3 and 12 months, baseline visual acuity, and CDVA at 3 months. PRN treatment with significantly fewer injections achieved similar anatomical and functional outcomes when compared with the loading dose group. The results of this study need to be validated with a larger study group and a longer follow-up. Copyright 2017 Asia-Pacific Academy of Ophthalmology.

Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn)

NASA Astrophysics Data System (ADS)

van Hoeve, Miriam D.; Klobukowski, Mariusz

2018-03-01

Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The effect of the rare gas matrix on the HRgF (Rg = Ar and Kr) spectra was investigated and it was found that the matrix blue-shifted the spectra. Scalar relativistic effects on the spectra were also studied and it was found that while the excitation energies of HArF and HKrF were insignificantly affected by relativistic effects, most of the excitation energies of HXeF and HRnF were red-shifted. Spin-orbit coupling was found to significantly affect excitation energies in HRnF. Analysis of performance of the model core potential basis set relative to all-electron (AE) basis sets showed that the former basis set increased computational efficiency and gave results similar to those obtained with the AE basis set.

Midbond basis functions for weakly bound complexes

NASA Astrophysics Data System (ADS)

Shaw, Robert A.; Hill, J. Grant

2018-06-01

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes.

Refractive Index Dispersion in Ternary Germanate Glasses

NASA Astrophysics Data System (ADS)

Sakaguchi, Shigeki; Todoroki, Shinichi; Rigout, Nathalie

1995-10-01

The refractive index dispersion in germanate oxyfluoride glasses of GeO2-P2O5-MF2 (M=Ca, Zn), which are developed for optical fiber application, is investigated in the 0.4-4 µ m wavelength range by the minimum deviation method. The prepared glasses have a GeO2 content varying from 80 to 30 mol%. The dispersion curves for these glasses tend to shift to shorter wavelengths as the GeO2 content is decreased. Material dispersions are also derived from the refractive index measurements and the zero-material dispersion wavelengths (λ0) are found in the vicinity of 1.5 µ m. On the basis of the empirical relationship between λ0 and the minimum loss wavelength (λ0), the λ min values are located at around 1.8 µ m. A minimum loss of as low as 0.08 dB/km is expected for the present germanate glasses.

Proton Fluxes Measured by the PAMELA Experiment from the Minimum to the Maximum Solar Activity for Solar Cycle 24

NASA Astrophysics Data System (ADS)

Martucci, M.; Munini, R.; Boezio, M.; Di Felice, V.; Adriani, O.; Barbarino, G. C.; Bazilevskaya, G. A.; Bellotti, R.; Bongi, M.; Bonvicini, V.; Bottai, S.; Bruno, A.; Cafagna, F.; Campana, D.; Carlson, P.; Casolino, M.; Castellini, G.; De Santis, C.; Galper, A. M.; Karelin, A. V.; Koldashov, S. V.; Koldobskiy, S.; Krutkov, S. Y.; Kvashnin, A. N.; Leonov, A.; Malakhov, V.; Marcelli, L.; Marcelli, N.; Mayorov, A. G.; Menn, W.; Mergè, M.; Mikhailov, V. V.; Mocchiutti, E.; Monaco, A.; Mori, N.; Osteria, G.; Panico, B.; Papini, P.; Pearce, M.; Picozza, P.; Ricci, M.; Ricciarini, S. B.; Simon, M.; Sparvoli, R.; Spillantini, P.; Stozhkov, Y. I.; Vacchi, A.; Vannuccini, E.; Vasilyev, G.; Voronov, S. A.; Yurkin, Y. T.; Zampa, G.; Zampa, N.; Potgieter, M. S.; Raath, J. L.

2018-02-01

Precise measurements of the time-dependent intensity of the low-energy (<50 GeV) galactic cosmic rays (GCRs) are fundamental to test and improve the models that describe their propagation inside the heliosphere. In particular, data spanning different solar activity periods, i.e., from minimum to maximum, are needed to achieve comprehensive understanding of such physical phenomena. The minimum phase between solar cycles 23 and 24 was peculiarly long, extending up to the beginning of 2010 and followed by the maximum phase, reached during early 2014. In this Letter, we present proton differential spectra measured from 2010 January to 2014 February by the PAMELA experiment. For the first time the GCR proton intensity was studied over a wide energy range (0.08–50 GeV) by a single apparatus from a minimum to a maximum period of solar activity. The large statistics allowed the time variation to be investigated on a nearly monthly basis. Data were compared and interpreted in the context of a state-of-the-art three-dimensional model describing the GCRs propagation through the heliosphere.

Further comments on sensitivities, parameter estimation, and sampling design in one-dimensional analysis of solute transport in porous media

USGS Publications Warehouse

Knopman, Debra S.; Voss, Clifford I.

1988-01-01

Sensitivities of solute concentration to parameters associated with first-order chemical decay, boundary conditions, initial conditions, and multilayer transport are examined in one-dimensional analytical models of transient solute transport in porous media. A sensitivity is a change in solute concentration resulting from a change in a model parameter. Sensitivity analysis is important because minimum information required in regression on chemical data for the estimation of model parameters by regression is expressed in terms of sensitivities. Nonlinear regression models of solute transport were tested on sets of noiseless observations from known models that exceeded the minimum sensitivity information requirements. Results demonstrate that the regression models consistently converged to the correct parameters when the initial sets of parameter values substantially deviated from the correct parameters. On the basis of the sensitivity analysis, several statements may be made about design of sampling for parameter estimation for the models examined: (1) estimation of parameters associated with solute transport in the individual layers of a multilayer system is possible even when solute concentrations in the individual layers are mixed in an observation well; (2) when estimating parameters in a decaying upstream boundary condition, observations are best made late in the passage of the front near a time chosen by adding the inverse of an hypothesized value of the source decay parameter to the estimated mean travel time at a given downstream location; (3) estimation of a first-order chemical decay parameter requires observations to be made late in the passage of the front, preferably near a location corresponding to a travel time of √2 times the half-life of the solute; and (4) estimation of a parameter relating to spatial variability in an initial condition requires observations to be made early in time relative to passage of the solute front.

Evaluating the U.S. Food Safety Modernization Act Produce Safety Rule Standard for Microbial Quality of Agricultural Water for Growing Produce.

PubMed

Havelaar, Arie H; Vazquez, Kathleen M; Topalcengiz, Zeynal; Muñoz-Carpena, Rafael; Danyluk, Michelle D

2017-10-09

The U.S. Food and Drug Administration (FDA) has defined standards for the microbial quality of agricultural surface water used for irrigation. According to the FDA produce safety rule (PSR), a microbial water quality profile requires analysis of a minimum of 20 samples for Escherichia coli over 2 to 4 years. The geometric mean (GM) level of E. coli should not exceed 126 CFU/100 mL, and the statistical threshold value (STV) should not exceed 410 CFU/100 mL. The water quality profile should be updated by analysis of a minimum of five samples per year. We used an extensive set of data on levels of E. coli and other fecal indicator organisms, the presence or absence of Salmonella, and physicochemical parameters in six agricultural irrigation ponds in West Central Florida to evaluate the empirical and theoretical basis of this PSR. We found highly variable log-transformed E. coli levels, with standard deviations exceeding those assumed in the PSR by up to threefold. Lognormal distributions provided an acceptable fit to the data in most cases but may underestimate extreme levels. Replacing censored data with the detection limit of the microbial tests underestimated the true variability, leading to biased estimates of GM and STV. Maximum likelihood estimation using truncated lognormal distributions is recommended. Twenty samples are not sufficient to characterize the bacteriological quality of irrigation ponds, and a rolling data set of five samples per year used to update GM and STV values results in highly uncertain results and delays in detecting a shift in water quality. In these ponds, E. coli was an adequate predictor of the presence of Salmonella in 150-mL samples, and turbidity was a second significant variable. The variability in levels of E. coli in agricultural water was higher than that anticipated when the PSR was finalized, and more detailed information based on mechanistic modeling is necessary to develop targeted risk management strategies.

Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limit.

PubMed

Varandas, A J C

2009-02-01

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C(20)-He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

A New Method for Setting Calculation Sequence of Directional Relay Protection in Multi-Loop Networks

NASA Astrophysics Data System (ADS)

Haijun, Xiong; Qi, Zhang

2016-08-01

Workload of relay protection setting calculation in multi-loop networks may be reduced effectively by optimization setting calculation sequences. A new method of setting calculation sequences of directional distance relay protection in multi-loop networks based on minimum broken nodes cost vector (MBNCV) was proposed to solve the problem experienced in current methods. Existing methods based on minimum breakpoint set (MBPS) lead to more break edges when untying the loops in dependent relationships of relays leading to possibly more iterative calculation workloads in setting calculations. A model driven approach based on behavior trees (BT) was presented to improve adaptability of similar problems. After extending the BT model by adding real-time system characters, timed BT was derived and the dependency relationship in multi-loop networks was then modeled. The model was translated into communication sequence process (CSP) models and an optimization setting calculation sequence in multi-loop networks was finally calculated by tools. A 5-nodes multi-loop network was applied as an example to demonstrate effectiveness of the modeling and calculation method. Several examples were then calculated with results indicating the method effectively reduces the number of forced broken edges for protection setting calculation in multi-loop networks.

Correlation consistent basis sets for actinides. I. The Th and U atoms.

PubMed

Peterson, Kirk A

2015-02-21

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and cc - pV nZ - DK3, as well as outer-core correlation (valence + 5s5p5d), cc - pwCV nZ - PP and cc - pwCV nZ - DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThFn (n = 2 - 4), ThO2, and UFn (n = 4 - 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF4, ThF3, ThF2, and ThO2 are all within their experimental uncertainties. Bond dissociation energies of ThF4 and ThF3, as well as UF6 and UF5, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF4 and ThO2. The DKH3 atomization energy of ThO2 was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

44 CFR 60.2 - Minimum compliance with flood plain management criteria.

Code of Federal Regulations, 2012 CFR

2012-10-01

... period of six months from the date the Federal Insurance Administrator provides the data set forth in... for eligibility directly under the standards set forth in § 60.3(b). Thereafter, the community will be given a period of six months from the date the Federal Insurance Administrator provides the data set...

44 CFR 60.2 - Minimum compliance with flood plain management criteria.

Code of Federal Regulations, 2014 CFR

2014-10-01

... period of six months from the date the Federal Insurance Administrator provides the data set forth in... for eligibility directly under the standards set forth in § 60.3(b). Thereafter, the community will be given a period of six months from the date the Federal Insurance Administrator provides the data set...

44 CFR 60.2 - Minimum compliance with flood plain management criteria.

Code of Federal Regulations, 2011 CFR

2011-10-01

... period of six months from the date the Federal Insurance Administrator provides the data set forth in... for eligibility directly under the standards set forth in § 60.3(b). Thereafter, the community will be given a period of six months from the date the Federal Insurance Administrator provides the data set...

44 CFR 60.2 - Minimum compliance with flood plain management criteria.

Code of Federal Regulations, 2010 CFR

2010-10-01

... period of six months from the date the Federal Insurance Administrator provides the data set forth in... for eligibility directly under the standards set forth in § 60.3(b). Thereafter, the community will be given a period of six months from the date the Federal Insurance Administrator provides the data set...

44 CFR 60.2 - Minimum compliance with flood plain management criteria.

Code of Federal Regulations, 2013 CFR

2013-10-01

... period of six months from the date the Federal Insurance Administrator provides the data set forth in... for eligibility directly under the standards set forth in § 60.3(b). Thereafter, the community will be given a period of six months from the date the Federal Insurance Administrator provides the data set...

5 CFR 9901.354 - Setting pay upon promotion.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 5 Administrative Personnel 3 2010-01-01 2010-01-01 false Setting pay upon promotion. 9901.354... SECURITY PERSONNEL SYSTEM (NSPS) Pay and Pay Administration Pay Administration § 9901.354 Setting pay upon... salary rate may not be lower than the minimum rate or higher than the maximum rate of the new pay band...

On the basis set convergence of electron–electron entanglement measures: helium-like systems

PubMed Central

Hofer, Thomas S.

2013-01-01

A systematic investigation of three different electron–electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li+ and Be2+ using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one–electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li+ and Be2+. In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used. PMID:24790952

On the basis set convergence of electron-electron entanglement measures: helium-like systems.

PubMed

Hofer, Thomas S

2013-01-01

A systematic investigation of three different electron-electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li(+) and Be(2+) using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one-electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li(+) and Be(2+). In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used.

Orbital-Dependent Density Functionals for Chemical Catalysis

DTIC Science & Technology

2014-10-17

noncollinear density functional theory to show that the low-spin state of Mn3 in a model of the oxygen -evolving complex of photosystem II avoids...DK, which denotes the cc-pV5Z-DK basis set for 3d metals and hydrogen and the ma-cc- pV5Z-DK basis set for oxygen ) and to nonrelativistic all...cc-pV5Z basis set for oxygen ). As compared to NCBS-DK results, all ECP calculations perform worse than def2-TZVP all-electron relativistic

Electric dipole moment of diatomic molecules by configuration interaction. IV.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.

Functional Test on (TES) Thermal Enclosure System

NASA Technical Reports Server (NTRS)

1992-01-01

MSFC Test Engineer performing a functional test on the TES. The TES can be operated as a refrigerator, with a minimum set point temperature of 4.0 degrees C, or as an incubator, with a maximum set point temperature 40.0 degrees C of the set point. The TES can be set to maintain a constant temperature or programmed to change temperature settings over time, internal temperature recorded by a date logger.

Key node selection in minimum-cost control of complex networks

NASA Astrophysics Data System (ADS)

Ding, Jie; Wen, Changyun; Li, Guoqi

2017-11-01

Finding the key node set that is connected with a given number of external control sources for driving complex networks from initial state to any predefined state with minimum cost, known as minimum-cost control problem, is critically important but remains largely open. By defining an importance index for each node, we propose revisited projected gradient method extension (R-PGME) in Monte-Carlo scenario to determine key node set. It is found that the importance index of a node is strongly correlated to occurrence rate of that node to be selected as a key node in Monte-Carlo realizations for three elementary topologies, Erdős-Rényi and scale-free networks. We also discover the distribution patterns of key nodes when the control cost reaches its minimum. Specifically, the importance indices of all nodes in an elementary stem show a quasi-periodic distribution with high peak values in the beginning and end of a quasi-period while they approach to a uniform distribution in an elementary cycle. We further point out that an elementary dilation can be regarded as two elementary stems whose lengths are the closest, and the importance indices in each stem present similar distribution as in an elementary stem. Our results provide a better understanding and deep insight of locating the key nodes in different topologies with minimum control cost.

Effect of Small Numbers of Test Results on Accuracy of Hoek-Brown Strength Parameter Estimations: A Statistical Simulation Study

NASA Astrophysics Data System (ADS)

Bozorgzadeh, Nezam; Yanagimura, Yoko; Harrison, John P.

2017-12-01

The Hoek-Brown empirical strength criterion for intact rock is widely used as the basis for estimating the strength of rock masses. Estimations of the intact rock H-B parameters, namely the empirical constant m and the uniaxial compressive strength σc, are commonly obtained by fitting the criterion to triaxial strength data sets of small sample size. This paper investigates how such small sample sizes affect the uncertainty associated with the H-B parameter estimations. We use Monte Carlo (MC) simulation to generate data sets of different sizes and different combinations of H-B parameters, and then investigate the uncertainty in H-B parameters estimated from these limited data sets. We show that the uncertainties depend not only on the level of variability but also on the particular combination of parameters being investigated. As particular combinations of H-B parameters can informally be considered to represent specific rock types, we discuss that as the minimum number of required samples depends on rock type it should correspond to some acceptable level of uncertainty in the estimations. Also, a comparison of the results from our analysis with actual rock strength data shows that the probability of obtaining reliable strength parameter estimations using small samples may be very low. We further discuss the impact of this on ongoing implementation of reliability-based design protocols and conclude with suggestions for improvements in this respect.

Identifying reliable independent components via split-half comparisons

PubMed Central

Groppe, David M.; Makeig, Scott; Kutas, Marta

2011-01-01

Independent component analysis (ICA) is a family of unsupervised learning algorithms that have proven useful for the analysis of the electroencephalogram (EEG) and magnetoencephalogram (MEG). ICA decomposes an EEG/MEG data set into a basis of maximally temporally independent components (ICs) that are learned from the data. As with any statistic, a concern with using ICA is the degree to which the estimated ICs are reliable. An IC may not be reliable if ICA was trained on insufficient data, if ICA training was stopped prematurely or at a local minimum (for some algorithms), or if multiple global minima were present. Consequently, evidence of ICA reliability is critical for the credibility of ICA results. In this paper, we present a new algorithm for assessing the reliability of ICs based on applying ICA separately to split-halves of a data set. This algorithm improves upon existing methods in that it considers both IC scalp topographies and activations, uses a probabilistically interpretable threshold for accepting ICs as reliable, and requires applying ICA only three times per data set. As evidence of the method’s validity, we show that the method can perform comparably to more time intensive bootstrap resampling and depends in a reasonable manner on the amount of training data. Finally, using the method we illustrate the importance of checking the reliability of ICs by demonstrating that IC reliability is dramatically increased by removing the mean EEG at each channel for each epoch of data rather than the mean EEG in a prestimulus baseline. PMID:19162199

Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2-5.

PubMed

Karthikeyan, S; Lee, Han Myoung; Kim, Kwang S

2010-10-12

There are no clear conclusions over the structures of the acetylene clusters. In this regard, we have carried out high-level calculations for acetylene clusters (C2H2)2-5 using dispersion-corrected density functional theory (DFT-D), Møller-Plesset second-order perturbation theory (MP2); and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set limit. The lowest energy structure of the acetylene dimer has a T-shaped structure of C2v symmetry, but it is nearly isoenergetic to the displaced stacked structure of C2h symmetry. We find that the structure shows the quantum statistical distribution for configurations between the T-shaped and displaced stacked structures for which the average angle (|θ̃|) between two acetylene molecules would be 53-78°, close to the T-shaped structure. The trimer has a triangular structure of C3h symmetry. The tetramer has two lowest energy isomers of S4 and C2h symmetry in zero-point energy (ZPE)-uncorrected energy (ΔEe), but one lowest energy isomer of C2v symmetry in ZPE-corrected energy (ΔE0). For the pentamer, the global minimum structure is C1 symmetry with eight sets of T-type π-H interactions and a set of π-π interactions. Our high-level ab initio calculations are consistent with available experimental data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2007-01-01

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

43 CFR Appendix A to Subpart F of... - Contract Provisions

Code of Federal Regulations, 2013 CFR

2013-10-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... other contracts that involve the employment of mechanics or laborers shall include a provision for..., each contractor shall be required to compute the wages of every mechanic and laborer on the basis of a...

28 CFR Appendix A to Part 70 - Contract Provisions

Code of Federal Regulations, 2013 CFR

2013-07-01

... laborers and mechanics at a rate not less than the minimum wages specified in a wage determination made by... other contracts that involve the employment of mechanics or laborers must include a provision for..., each contractor is required to compute the wages of every mechanic and laborer on the basis of a...

32 CFR Appendix A to Part 32 - Contract Provisions

Code of Federal Regulations, 2013 CFR

2013-07-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... involve the employment of mechanics or laborers shall include a provision for compliance with sections 102... required to compute the wages of every mechanic and laborer on the basis of a standard work week of 40...

43 CFR Appendix A to Subpart F of... - Contract Provisions

Code of Federal Regulations, 2014 CFR

2014-10-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... other contracts that involve the employment of mechanics or laborers shall include a provision for..., each contractor shall be required to compute the wages of every mechanic and laborer on the basis of a...

28 CFR Appendix A to Part 70 - Contract Provisions

Code of Federal Regulations, 2012 CFR

2012-07-01

... laborers and mechanics at a rate not less than the minimum wages specified in a wage determination made by... other contracts that involve the employment of mechanics or laborers must include a provision for..., each contractor is required to compute the wages of every mechanic and laborer on the basis of a...

32 CFR Appendix A to Part 32 - Contract Provisions

Code of Federal Regulations, 2011 CFR

2011-07-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... involve the employment of mechanics or laborers shall include a provision for compliance with sections 102... required to compute the wages of every mechanic and laborer on the basis of a standard work week of 40...

24 CFR Appendix A to Part 84 - Contract Provisions

Code of Federal Regulations, 2014 CFR

2014-04-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... other contracts that involve the employment of mechanics or laborers shall include a provision for..., each contractor shall be required to compute the wages of every mechanic and laborer on the basis of a...

32 CFR Appendix A to Part 32 - Contract Provisions

Code of Federal Regulations, 2012 CFR

2012-07-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... involve the employment of mechanics or laborers shall include a provision for compliance with sections 102... required to compute the wages of every mechanic and laborer on the basis of a standard work week of 40...

32 CFR Appendix A to Part 32 - Contract Provisions

Code of Federal Regulations, 2014 CFR

2014-07-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... involve the employment of mechanics or laborers shall include a provision for compliance with sections 102... required to compute the wages of every mechanic and laborer on the basis of a standard work week of 40...

40 CFR Appendix to Part 30 - Contract Provisions

Code of Federal Regulations, 2013 CFR

2013-07-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... contracts that involve the employment of mechanics or laborers shall include a provision for compliance with... shall be required to compute the wages of every mechanic and laborer on the basis of a standard work...

28 CFR Appendix A to Part 70 - Contract Provisions

Code of Federal Regulations, 2014 CFR

2014-07-01

... laborers and mechanics at a rate not less than the minimum wages specified in a wage determination made by... other contracts that involve the employment of mechanics or laborers must include a provision for..., each contractor is required to compute the wages of every mechanic and laborer on the basis of a...

47 CFR 90.631 - Trunked systems loading, construction and authorization requirements.

Code of Federal Regulations, 2011 CFR

2011-10-01

... authorization requirements. (a) Non-SMR trunked systems will be authorized on the basis of a loading criteria of... minimum of seventy (70) mobiles for each channel authorized will be placed into operation within five (5...; Washington, DC; Dallas-Fort Worth, TX; Miami, FL; Cleveland, OH; St. Louis, MO; Atlanta, GA; Pittsburgh, PA...

47 CFR 90.631 - Trunked systems loading, construction and authorization requirements.

Code of Federal Regulations, 2014 CFR

2014-10-01

... authorization requirements. (a) Non-SMR trunked systems will be authorized on the basis of a loading criteria of... minimum of seventy (70) mobiles for each channel authorized will be placed into operation within five (5..., TX; Washington, DC; Dallas-Fort Worth, TX; Miami, FL; Cleveland, OH; St. Louis, MO; Atlanta, GA...

47 CFR 90.631 - Trunked systems loading, construction and authorization requirements.

Code of Federal Regulations, 2013 CFR

2013-10-01

... authorization requirements. (a) Non-SMR trunked systems will be authorized on the basis of a loading criteria of... minimum of seventy (70) mobiles for each channel authorized will be placed into operation within five (5..., TX; Washington, DC; Dallas-Fort Worth, TX; Miami, FL; Cleveland, OH; St. Louis, MO; Atlanta, GA...

40 CFR Appendix to Part 30 - Contract Provisions

Code of Federal Regulations, 2014 CFR

2014-07-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... contracts that involve the employment of mechanics or laborers shall include a provision for compliance with... shall be required to compute the wages of every mechanic and laborer on the basis of a standard work...

24 CFR Appendix A to Part 84 - Contract Provisions

Code of Federal Regulations, 2012 CFR

2012-04-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... other contracts that involve the employment of mechanics or laborers shall include a provision for..., each contractor shall be required to compute the wages of every mechanic and laborer on the basis of a...

24 CFR Appendix A to Part 84 - Contract Provisions

Code of Federal Regulations, 2013 CFR

2013-04-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... other contracts that involve the employment of mechanics or laborers shall include a provision for..., each contractor shall be required to compute the wages of every mechanic and laborer on the basis of a...

40 CFR Appendix to Part 30 - Contract Provisions

Code of Federal Regulations, 2012 CFR

2012-07-01

... to laborers and mechanics at a rate not less than the minimum wages specified in a wage determination... contracts that involve the employment of mechanics or laborers shall include a provision for compliance with... shall be required to compute the wages of every mechanic and laborer on the basis of a standard work...

76 FR 17463 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-29

... analysis of FLEX Options trading patterns. The Exchange also provided the Commission, on a periodic basis... Effectiveness of Proposed Rule Change To Extend Pilot Programs Relating to FLEX Exercise Settlement Values and... permissible exercise settlement values and the elimination of minimum value sizes for Flexible Exchange...

Principles of minimum cost refining for optimum linerboard strength

Treesearch

Thomas J. Urbanik; Jong Myoung Won

2006-01-01

The mechanical properties of paper at a single basis weight and a single targeted refining freeness level have traditionally been used to compare papers. Understanding the economics of corrugated fiberboard requires a more global characterization of the variation of mechanical properties and refining energy consumption with freeness. The cost of refining energy to...

12 CFR 615.5330 - Minimum surplus ratios.

Code of Federal Regulations, 2011 CFR

2011-01-01

...) and weighted on the basis of risk in accordance with § 615.5210. (b) Core surplus. (1) Each institution shall achieve and at all times maintain a ratio of core surplus to the risk-adjusted asset base of... otherwise includible pursuant to § 615.5301(b). (2) Each association shall compute its core surplus ratio by...

13 CFR 120.802 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-01-01

... geographic area where SBA has approved a CDC's request to provide 504 program services to small businesses on a permanent basis. The minimum Area of Operations is the State in which the CDC is incorporated... obligation issued by a CDC and guaranteed 100 percent by SBA, the proceeds of which are used to fund a 504...

13 CFR 120.802 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-01-01

... geographic area where SBA has approved a CDC's request to provide 504 program services to small businesses on a permanent basis. The minimum Area of Operations is the State in which the CDC is incorporated... obligation issued by a CDC and guaranteed 100 percent by SBA, the proceeds of which are used to fund a 504...

13 CFR 120.802 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-01-01

... geographic area where SBA has approved a CDC's request to provide 504 program services to small businesses on a permanent basis. The minimum Area of Operations is the State in which the CDC is incorporated... obligation issued by a CDC and guaranteed 100 percent by SBA, the proceeds of which are used to fund a 504...

13 CFR 120.802 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-01-01

... geographic area where SBA has approved a CDC's request to provide 504 program services to small businesses on a permanent basis. The minimum Area of Operations is the State in which the CDC is incorporated... obligation issued by a CDC and guaranteed 100 percent by SBA, the proceeds of which are used to fund a 504...

Public/Private in Higher Education: A Synthesis of Economic and Political Approaches

ERIC Educational Resources Information Center

Marginson, Simon

2018-01-01

The public/private distinction is central to higher education but there is no consensus on "public." In neo-classical economic theory, Samuelson distinguishes non-market goods (public) that cannot be produced for profit, from market-based activity (private). This provides a basis for identifying the minimum necessary public expenditure,…

User Need Satisfaction as a Basis for Tactical Airlift Scheduling.

DTIC Science & Technology

1984-03-01

Yr.. Mo.. Day) 1S. PAGE COUNT MS Thesis FROM _ TO 1984 March 220 16. SUPPLEMENTARY NOTATION gym . Daan for Resoarch and Prolusloud ou -t, :... e...SUBROUTINE ROUTE. IT DOES THIS BY TESTING EACH MISSION C- FOR SCHEDULING CONFI ICTS . IF THE NUMBER OF EXPECTED C- CONFLICTS EXCEEDS A MINIMUM VALUE, THE

47 CFR 68.317 - Hearing aid compatibility volume control: technical standards.

Code of Federal Regulations, 2011 CFR

2011-10-01

... headset of the telephone, 12 dB of gain minimum and up to 18 dB of gain maximum, when measured in terms of... Instruments With Loop Signaling) . The 12 dB of gain minimum must be achieved without significant clipping of... change in ROLR as a function of the volume control setting that are relevant to the specification of...

47 CFR 68.317 - Hearing aid compatibility volume control: technical standards.

Code of Federal Regulations, 2014 CFR

2014-10-01

... headset of the telephone, 12 dB of gain minimum and up to 18 dB of gain maximum, when measured in terms of... Instruments With Loop Signaling) . The 12 dB of gain minimum must be achieved without significant clipping of... change in ROLR as a function of the volume control setting that are relevant to the specification of...

47 CFR 68.317 - Hearing aid compatibility volume control: technical standards.

Code of Federal Regulations, 2013 CFR

2013-10-01

... headset of the telephone, 12 dB of gain minimum and up to 18 dB of gain maximum, when measured in terms of... Instruments With Loop Signaling) . The 12 dB of gain minimum must be achieved without significant clipping of... change in ROLR as a function of the volume control setting that are relevant to the specification of...

47 CFR 68.317 - Hearing aid compatibility volume control: technical standards.

Code of Federal Regulations, 2012 CFR

2012-10-01

... headset of the telephone, 12 dB of gain minimum and up to 18 dB of gain maximum, when measured in terms of... Instruments With Loop Signaling) . The 12 dB of gain minimum must be achieved without significant clipping of... change in ROLR as a function of the volume control setting that are relevant to the specification of...

47 CFR 68.317 - Hearing aid compatibility volume control: technical standards.

Code of Federal Regulations, 2010 CFR

2010-10-01

... headset of the telephone, 12 dB of gain minimum and up to 18 dB of gain maximum, when measured in terms of... Instruments With Loop Signaling) . The 12 dB of gain minimum must be achieved without significant clipping of... change in ROLR as a function of the volume control setting that are relevant to the specification of...

STATE MINIMUM WAGE LEGISLATION, A WEAPON IN THE WAR ON POVERTY.

ERIC Educational Resources Information Center

Women's Bureau (DOL), Washington, DC.

CENSUS DATA SHOW THAT POVERTY IS OFTEN THE RESULT OF SERIOUS WAGE INADEQUACIES. IN 1964, NEARLY ONE-FIFTH OF THE MORE THAN 47.5 MILLION FAMILIES IN THE NATION HAD INCOMES UNDER $3,000. MINIMUM WAGE LEGISLATION HELPS TO ELIMINATE POVERTY BY SETTING A FLOOR FOR WAGES. FEWER THAN 30 MILLION OF THE MORE THAN 47 MILLION NONSUPERVISORY EMPLOYEES IN…

49 CFR 387.303 - Security for the protection of the public: Minimum limits.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 5 2010-10-01 2010-10-01 false Security for the protection of the public: Minimum... Insurance for Motor Carriers and Property Brokers § 387.303 Security for the protection of the public... convenience of the user, the revised text is set forth as follows: § 387.303 Security for the protection of...

Do suburban residents want to pay for wide streets? a survey on consumer preference and ability to afford towards wide street and on-street parking in American suburbia.

DOT National Transportation Integrated Search

2016-08-01

All local governments in the U.S. set the street minimum width and cross-section design for local : neighborhood streets. Because local streets typically require no more than two traffic lanes (approx. 20 feet : wide), a minimum width of 26 feet or w...

A Minimum Path Algorithm Among 3D-Polyhedral Objects

NASA Astrophysics Data System (ADS)

Yeltekin, Aysin

1989-03-01

In this work we introduce a minimum path theorem for 3D case. We also develop an algorithm based on the theorem we prove. The algorithm will be implemented on the software package we develop using C language. The theorem we introduce states that; "Given the initial point I, final point F and S be the set of finite number of static obstacles then an optimal path P from I to F, such that PA S = 0 is composed of straight line segments which are perpendicular to the edge segments of the objects." We prove the theorem as well as we develop the following algorithm depending on the theorem to find the minimum path among 3D-polyhedral objects. The algorithm generates the point Qi on edge ei such that at Qi one can find the line which is perpendicular to the edge and the IF line. The algorithm iteratively provides a new set of initial points from Qi and exploits all possible paths. Then the algorithm chooses the minimum path among the possible ones. The flowchart of the program as well as the examination of its numerical properties are included.

Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency.

PubMed

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-21

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

NASA Astrophysics Data System (ADS)

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-01

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Solar cycle evolution of solar wind speed structure between 1973 and 1985 observed with the interplanetary scintillation method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kojima, M.; Kakinuma, T.

1987-07-01

The solar cycle evolution of solar wind speed structure was studied for the years from 1973 to 1985 on a basis of interplanetary scintillation observations using a new method for mapping solar wind speed to the source surface. The major minimum-speed regions are distributed along a neutral line through the whole period of a solar cycle: when solar activity is low, they are distributed on the wavy neutral line along the solar equator; in the active phase they also tend to be distributed along the neutral line, which has a large latitudinal amplitude. The minimum-speed regions tend to be distributedmore » not only along the neutral line but also at low magnetic intensity regions and/or coronal bright regions which do not correspond to the neutral line. As the polar high-speed regions extend equatorward around the minimum phase, the latitudinal gradient of speed increases at the boundaries of the low-speed region, and the width of the low-speed region decreases. One or two years before the minimum of solar activity, two localized minimum-speed regions appear on the neutral line, and their locations are longitudinally separated by 180. copyright American Geophysical Union 1987« less

Stochastic evolutionary dynamics in minimum-effort coordination games

NASA Astrophysics Data System (ADS)

Li, Kun; Cong, Rui; Wang, Long

2016-08-01

The minimum-effort coordination game draws recently more attention for the fact that human behavior in this social dilemma is often inconsistent with the predictions of classical game theory. Here, we combine evolutionary game theory and coalescence theory to investigate this game in finite populations. Both analytic results and individual-based simulations show that effort costs play a key role in the evolution of contribution levels, which is in good agreement with those observed experimentally. Besides well-mixed populations, set structured populations have also been taken into consideration. Therein we find that large number of sets and moderate migration rate greatly promote effort levels, especially for high effort costs.