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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
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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Journal ArticleDOI

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

TL;DR: The results show an approximately linear dependence of the ground-state charge transfer with the HOMOTTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional.
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Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems

TL;DR: The main finding is that with the exception of two datasets, all datasets have a MAD of 0.4 kcal/mol or less and the majority of sets have a Mad of less than 0.2 kcal/ mol.
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Ab Initio and Nonlocal Density Functional Study of 1,3,5-Trinitro-s-triazine (RDX) Conformers

TL;DR: In this article, the authors performed normal-mode analysis of three conformers of 1,3,5-trinitro-s-triazine (RDX) using second-order Moller−Plesset (MP2) and nonlocal density functional theory (DFT) methods.
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Ab initio thermochemistry of solid-state materials.

TL;DR: This contribution introduces an electronic-structure-theory-based approach to a quantum-chemical thermochemistry of solids, and deals with local and collective atomic displacements and explains how to calculate these.
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The weakly exothermic rearrangement of methoxy radical (CH3O⋅) to the hydroxymethyl radical (CH2OH⋅)

TL;DR: In this paper, the vibrational frequencies of CH3O, CH2OH, and seven other stationary points on the potential energy hypersurface have been predicted, both to compare with results from spectroscopy and to provide estimates of zero point vibrational corrections.
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