Towards multireference equivalents of the G2 and G3 methods

Theis I. Sølling, David M. Smith, Leo Radom*, Mark A. Freitag, Mark S. Gordon

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    24 Citations (Scopus)

    Abstract

    Twelve multireference equivalents of the G2 and G3 methods using reduced Møller-Plesset orders were introduced. The performance of these equivalents was assessed on a slightly reduced G2-1 test set. It was shown that whereas single-reference Gn-type procedures aim to approximate large-basis-set QCISD(T) calculations through additivity approximations, the MR-Gn methods aim to approximate large-basis-set MRCI+Q results.

    Original languageEnglish
    Pages (from-to)8758-8772
    Number of pages15
    JournalJournal of Chemical Physics
    Volume115
    Issue number19
    DOIs
    Publication statusPublished - 15 Nov 2001

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