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Communication: A new approach to dual-basis second-order Møller–Plesset calculations
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/content/aip/journal/jcp/134/8/10.1063/1.3556705
2011-02-28
2014-11-22

Abstract

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.

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Scitation: Communication: A new approach to dual-basis second-order Møller–Plesset calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/8/10.1063/1.3556705
10.1063/1.3556705
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