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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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Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals.

TL;DR: A variational, self-consistent implementation of the Perdew-Zunger self-interaction correction (PZ-SIC), based on a unified Hamiltonian and complex optimal orbitals, is presented for finite systems and atom-centered basis sets.
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Mechanism of SN2 Alkylation Reactions of Lithium Organocuprate Clusters with Alkyl Halides and Epoxides. Solvent Effects, BF3 Effects, and Trans-Diaxial Epoxide Opening

TL;DR: In this paper, the B3LYP density functional studies on the mechanism of the SN2-substitution reaction of methyl halides and epoxides with lithium organocuprates, revealed the energetics and the geometries of important transition states and intermediates along the reaction pathway.
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Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory

TL;DR: The result suggests that very large basis sets may be needed to fully recover the valence correlation energy contribution in compounds containing elements with high formal oxidation states at the central atom.
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Progress on first-principles-based materials design for hydrogen storage

TL;DR: The recent development of reticular chemistry is summarized as a means for addressing the first issue and the usefulness and practical significance of the hydrogen spillover mechanism in increasing the storage capacity are presented.
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Oxidative Addition of the Chloromethane C-Cl Bond to Pd, an ab Initio Benchmark and DFT Validation Study.

TL;DR: Interestingly, all important features of the CCSD(T) benchmark potential energy surfaces for the Pd-induced activation of C-H, C-C, C -F, and C-Cl bonds are reproduced correctly within a few kcal/mol by BLYP, OlyP, and B3LYP, while at the same time, none of these functionals is the "best one" in each individual case.
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