From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to…
Theoretical Chemistry
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A correlation-energy formula due to Colle and Salvetti Theor. Chim. Acta 37, 329 (1975), in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is…
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic MoleculesWe present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases. This effective…
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Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other…
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This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, Fn(r), independent of v(r), such that the expression Ev(r)n(r)dr+Fn(r) has as…
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A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly parameterized by including damped…
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The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have…
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Reviews of Modern Physics, Vol. 23, No. 2. (Apr 1951), pp. 69-89.CCJ Roothaan
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Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report a gradient-corrected…
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A perturbation theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this development that the first order correction for the energy and the charge density…
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Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways: (1) The natural separation between exchange and correlation is…
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Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves…
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To date, research on e-government has devoted relatively little attention to how legislators use the Internet to enhance the representative function. In this paper, we seek to explain statistically the variation in the quality of Web sites among…
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The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise…
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Several modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization are described. These changes have resulted in a more complete parameter optimization, called PM6, which has, in turn,…
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Despite the remarkable thermochemical accuracy of KohnSham densityfunctional theories with gradient corrections for exchangecorrelation see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992), we believe that further improvements are unlikely…
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The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule 4-methyl-2-oxetanone are calculated ab initio. Harmonic force fields are obtained using density functional theory (DFT), MP2…
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In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and coworkers have found that basis sets of natural orbitals derived from correlated…
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