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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Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules
TL;DR: In this article, a Bayesian Inference neural network is used to fit an analytic function to a set of ab initio data points, which may then be employed by the quantum diffusion Monte Carlo method to produce ground state vibrational wave functions and properties.
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Theoretical Study of the Low-Barrier Hydrogen Bond in the Hydrogen Maleate Anion in the Gas Phase. Comparison with Normal Hydrogen Bonds
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An Improved Algorithm for Analytical Gradient Evaluation in Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory: Application to Alanine Tetrapeptide Conformational Analysis
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Strength of the NH···OC and CH···OC Bonds in Formamide and N-Methylacetamide Dimers
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Hydrogen-Bond-Like Nature of the CH/π Interaction as Evidenced by Crystallographic Database Analyses and Ab Initio Molecular Orbital Calculations
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