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Note on an Approximation Treatment for Many-Electron Systems

Chr. Møller, +1 more
- 01 Oct 1934 - 
- Vol. 46, Iss: 7, pp 618-622
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TLDR
In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
Abstract
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 of the system is zero. The expression for the second-order correction for the energy greatly simplifies because of the special property of the zero-order solution. It is pointed out that the development of the higher approximation involves only calculations based on a definite one-body problem.

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Divide and conquer hartree-fock calculations on proteins

TL;DR: The implementation of the divide-and-conquer (DC) algorithm, an algorithm with the potential to aid the achievement of true linear scaling within Hartree-Fock (HF) theory is revisited and a fragment-based initial guess using molecular fractionation with conjugated caps (MFCC) method significantly reduces the number of SCF cycles.
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Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics

TL;DR: A computational approach to the inclusion of off-center charges in both additive and non-additive molecular mechanics calculations is presented in this article, where additional sites in the molecular skeleton are placed in the approximate locations of the chemically intuitive electron lone pair, and are treated as formal particles throughout the calculation.
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Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. I. Second‐order perturbation treatment for He, Be, H2, and LiH

TL;DR: In this article, the second-order correlation energies for He, Be, H2 and LiH were calculated variationally using a novel functional and a basis set of explicitly correlated Gaussian geminals.
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Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study.

TL;DR: It is demonstrated for the first time clearly that typical DFT errors are larger than expected and that chemical accuracy even for these electronically well-behaved molecules is currently not reached by DFT.
Journal ArticleDOI

Density functional theory with fractional orbital occupations

TL;DR: In this paper, a density functional theory (DFT) with fractional orbital occupations is proposed for the study of ground states of many-electron systems, wherein strong static correlation is shown to be described.
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