Communication: A new approach to dual-basis second-order Møller–Plesset calculations

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Communication: A new approach to dual-basis second-order Møller-Plesset calculations.

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 ...

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ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2011

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.3556705