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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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How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors

TL;DR: The most recent DFT method, PWB6K, is recommended for investigating larger pi hydrogen bonded systems, such as those that occur in molecular recognition, protein folding, and crystal packing.
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How strong is it? The interpretation of force and compliance constants as bond strength descriptors.

TL;DR: The theoretical foundations are summarised and the advantages and disadvantages of the use of force constants versus compliance constants for the description of both non-covalent and covalent interactions are pointed to.
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Second order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model

TL;DR: In this paper, a general perturbative method for correcting a singles and doubles coupled-cluster energy is presented. But the second-order perturbation theory through secondorder provides the leading correction.
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High-level ab initio computations of structures and interaction energies of naphthalene dimers: Origin of attraction and its directionality

TL;DR: The estimated interaction energies of the set of geometries explored in this work show that two structures emerge as being the lowest energy, and may effectively be considered as isoenergetic on the basis of the errors inherent in out extrapolation procedure.
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Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons.

TL;DR: Performance of the different DFT-D strategies is compared, where functionals include some of the most recently proposed, B97D, B2PLYP, BMK, and M06-2X functionals, together with several other well-known functionals.
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