Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
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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.read more
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Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree-Fock, Møller-Plesset, and Density Functional Theory Levels
TL;DR: In this paper, the authors compared the performance of the DFT and counterpoise (CP) corrected optimizations of water dimer using the D95++(d,p) basis set at various levels of MP and DFT, and reported that the CP-corrected optimization provided the best interaction energy (−5.22 kcal/mol).
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Correction of the basis set superposition error in SCF and MP2 interaction energies. The water dimer
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TL;DR: In this article, the interaction energy between a pair of water molecules was calculated using a series of moderate sized basis sets ranging from 6.31G** to the [432/21] contraction suggested by Clementi and Habitz.
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Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface
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Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
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Analysis of Charge Distributions: Hydrogen Fluoride
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