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

Jia Deng; Peter M.W. Gill

doi:10.1063/1.3556705

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

Jia Deng^*, Peter M.W. Gill

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

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.

Original language	English
Article number	081103
Journal	Journal of Chemical Physics
Volume	134
Issue number	8
DOIs	https://doi.org/10.1063/1.3556705
Publication status	Published - 28 Feb 2011

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title = "Communication: A new approach to dual-basis second-order M{\o}ller-Plesset calculations",

abstract = "We describe a hierarchy of approximations (MP2[x]) that allow one to estimate second-order M{\o}ller-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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N2 - 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.

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

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