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MP2[V] – A simple approximation to second-order Møller–Plesset perturbation theory

Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W.

Description

We propose a simplified variant of the dual-basis MP2[K] scheme [J. Chem. Phys. 2011,134, 081103] that bootstraps a small-basis MP2 result to a large-basis one. This simplified method, which we call MP2[V], assumes the occupied orbitals are adequately described by the smaller basis, and, therefore, only the relaxation of the virtual orbitals is considered when shifting to the larger basis. Numerical tests on several organic reactions and noncovalent interactions show that MP2[V] yields...[Show more]

CollectionsANU Research Publications
Date published: 2015
Type: Journal article
URI: http://hdl.handle.net/1885/15394
Source: Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.5b00147

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