Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
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.read more
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Cannabinoids suppress inflammatory and neuropathic pain by targeting α3 glycine receptors
Wei Xiong,Tanxing Cui,Kejun Cheng,Fei Yang,Shao Rui Chen,Dan Willenbring,Yun Guan,Hui Lin Pan,Ke Ren,Yan Xu,Li Zhang +10 more
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Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory
TL;DR: In this paper, the convergence of the Mo/ller-Plesset series is found to depend crucially on the one-electron basis sets, and the authors question the usefulness of higher-order perturbation calculations as a vehicle for obtaining arbitrary accuracy of quantum chemical calculations.
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Directionality of Hydrogen Bonds to Sulfur and Oxygen
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Generalized Mo/ller–Plesset perturbation theory: Second order results for two‐configuration, open‐shell excited singlet, and doublet wave functions
Krzysztof Wolinski,Peter Pulay +1 more
TL;DR: In this article, the second order Mo/ller-Plesset perturbation theory (GMP2) is applied to bond-breaking potential curves: HF, F2, CH3-H, and twisted ethylene, as well as to the geometry and dipole moment of ozone, to the electron affinity of the cyano radical, and to the vertical ionization potential of ethylene.
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Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post‐Hartree–Fock study
Vincenzo Barone,Carlo Adamo +1 more
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