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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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Exact density functional and wave function embedding schemes based on orbital localization

TL;DR: In this article, a simple modification of the projector-based embedding scheme of Manby and co-workers is proposed, where instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector, they solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle.
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Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions

TL;DR: In this article, the potential energy curve of the F2 molecule is calculated with fixed-node diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions.
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Mg2+ binding and archaeosine modification stabilize the G15 C48 Levitt base pair in tRNAs.

TL;DR: It is found that both the bound Mg2+ ion and the archaeosine modification induce an analogous electron density redistribution, which results in an effective stabilization of the RWC geometry.
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Si=X multiple bonding with four-coordinate silicon? Insights into the nature of the Si=O and Si=S double bonds in stable silanoic esters and related thioesters: a combined NMR spectroscopic and computational study.

TL;DR: The electronic structures and nature of silicon-chalcogen double bonds Si=X with four-coordinate silicon in the unique silanoic silylester 2 andsilanoic thioester 3 have been investigated for the first time, by (29)Si solid state NMR measurements and detailed DFT and ab initio calculations.
Journal ArticleDOI

Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers

TL;DR: In this article, the energy profile of the interconversion path between the T-shape and slipped-parallel dimers has been studied by high level ab initio calculations, and the calculated CCSD(T) level energy profile has shown that the potential is very flat and the inter-conversion barrier height is very small.
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