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1.
The evaluation of second derivatives of the electronic energy for nonvariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first-order relaxed density matrix leads to an efficient algorithm for the calculation of second-order response properties. Detailed formulas are given for second-order Møller–Plesset perturbation theory. © 1994 John Wiley & Sons, Inc. 相似文献
2.
Laurence A. Wolsey 《Mathematical Programming》2003,97(1-2):423-447
We examine progress over the last fifteen years in finding strong valid inequalities and tight extended formulations for
simple mixed integer sets lying both on the ``easy' and ``hard' sides of the complexity frontier. Most progress has been
made in studying sets arising from knapsack and single node flow sets, and a variety of sets motivated by different lot-sizing
models. We conclude by citing briefly some of the more intriguing new avenues of research.
Received: January 15, 2003 / Accepted: April 10, 2003
Published online: May 28, 2003
Key words. mixed integer programming – strong valid inequalities – convex hull – extended formulations – single node flow sets – lot-sizing
This paper presents research results of the Belgian Program on Interuniversity Poles of Attraction initiated by the Belgian
State, Prime Minister's Office, Science Policy Programming. The scientific responsibility is assumed by the authors.
Research carried out with financial support of the project TMR-DONET nr. ERB FMRX–CT98–0202 of the European Union. 相似文献
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We performed ab initio quantum-chemical studies for the development of intra- and intermolecular interaction potentials for formic acid for use in molecular-dynamics simulations of formic acid molecular crystal. The formic acid structures considered in the ab initio studies include both the cis and trans monomers which are the conformers that have been postulated as part of chains constituting liquid and crystal phases under extreme conditions. Although the cis to trans transformation is not energetically favored, the trans isomer was found as a component of stable gas-phase species. Our decomposition scheme for the interaction energy indicates that the hydrogen-bonded complexes are dominated by the Hartree-Fock forces while parallel clusters are stabilized by the electron correlation energy. The calculated three-body and higher interactions are found to be negligible, thus rationalizing the development of an atom-atom pair potential for formic acid based on high-level ab initio calculations of small formic acid clusters. Here we present an atom-atom pair potential that includes both intra- and inter molecular degrees of freedom for formic acid. The newly developed pair potential is used to examine formic acid in the condensed phase via molecular-dynamics simulations. The isothermal compression under hydrostatic pressure obtained from molecular-dynamics simulations is in good agreement with experiment. Further, the calculated equilibrium melting temperature is found to be in good agreement with experiment. 相似文献
8.
The preferred conformations of the tripeptide glutathione have been investigated by performing quantum mechanical calculations using the PCILO method. A series of model compounds representing fragments of the tripeptide has been studied as well as the complete molecule. The results are compared with the available experimental data. 相似文献
9.
Laurence E. Strong Christopher L. Brummel Robert Ryther John R. Radford Alan D. Pethybridge 《Journal of solution chemistry》1988,17(12):1145-1167
Precision molar conductances of benzoic, o-toluic, 2,6-dimethylbenzoic, 2,3,6-trimethylbenzoic, and, o-fluorobenzoic acids have been determined in aqueous solution as a function of temperature and of concentration up to near saturation (<0.035 M). At the higher concentrations molar conductances are found to be less than anticipated for the simple dissociation of a 1-1 electrolyte. Although the deviations are only 1% or less they have been interpreted to show that these acids are dimerized in solution. The interpretation includes an assumption that the dimer ionizes to produce a triple ion. Increasing numbers of methyl groups lead to increasing dimerization. For those acids with two ortho groups the dimerization increases with increasing temperature while the other three show decreasing dimerization with increasing temperature. Temperature functions have been determined for the dimerization constants and from these functions standard changes in enthalpy, entropy, and heat capacity have been determined. Comparisons are made with dimerization studies in non-aqueous solvents. From these as well as the behavior of benzene in water it is concluded that a major factor driving the dimerization is hydrophobic interaction. To provide a limiting conductance of the triple ion needed in the dimerization calculations a conductance study was also made for o-Phenylbenzoic acid on the assumption that its anion provides an approximate model of the triple ion. 相似文献
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