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Communication: a new approach to dual-basis second-order Mo̸ller–Plesset calculations

Deng, Jia; Gill, Peter M. W.


We describe a hierarchy of approximations (MP2[x]) that allow one to estimate second-order Møller-Plesset (MP2) energies in a large basis set from small-basis calculations. The most cost-effective approximation, MP2[K], is significantly cheaper than full MP2 but numerical tests on small atoms and molecules indicate that it is nonetheless accurate. We conclude that MP2[K] is an attractive level of theory for large systems.

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3556705


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