Communication: Efficient counterpoise corrections by a perturbative approach

Jia Deng*, Andrew T.B. Gilbert, Peter M.W. Gill

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    9 Citations (Scopus)

    Abstract

    We investigate the use of Hartree-Fock and density functional perturbative corrections for estimating the counterpoise correction (CPC) for interaction energies at the self-consistent field level. We test our approach using several popular basis sets on the S22 set of weakly bound systems, which can exhibit large basis set superposition errors. Our results show that the perturbative approaches typically recover over 95 of the CPC and can be up to twelve times faster to compute than the conventional methods and therefore provide an attractive alternative to calculating CPCs in the conventional way.

    Original languageEnglish
    Article number081105
    JournalJournal of Chemical Physics
    Volume135
    Issue number8
    DOIs
    Publication statusPublished - 28 Aug 2011

    Fingerprint

    Dive into the research topics of 'Communication: Efficient counterpoise corrections by a perturbative approach'. Together they form a unique fingerprint.

    Cite this