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Open AccessJournal ArticleDOI

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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Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

TL;DR: The available experimental data do not provide a justification for using conventional single-reference CC theory calculations to validate or test xc functionals for systems involving 3d transition metals, and the T1 diagnostics correlate the errors better than either the M diagnostics or the B1 DFT-based diagnostics.
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Magnitude and origin of the attraction and directionality of the halogen bonds of the complexes of C6F5X and C6H5X (X = I, Br, Cl and F) with pyridine.

TL;DR: The calculations suggest that the C-I and C-Br halogen bonds play an important role in controlling the structures of molecular assemblies, that theC-Cl bonds play a less important role and that C-F bonds have a negligible impact.
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Mechanisms of catalytic cleavage of benzyl phenyl ether in aqueous and apolar phases

TL;DR: In this article, the authors explored catalytic pathways for the cleavage of ether bonds in benzyl phenyl ether (BPE) in liquid phase using Ni- and zeolite-based catalysts.
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Guanine base stacking in G-quadruplex nucleic acids

TL;DR: Molecular dynamics simulations provide a structural explanation for the experimentally observed preference of parallel G- quadruplexes to stack in a 5′–5′ manner based on different accessible tetrad stacking modes at the stacking interfaces of 5′-5′ and 3′–3′ stacked G-quadruplexe.
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