Communication: Hartree-Fock description of excited states of H2

Giuseppe M.J. Barca*, Andrew T.B. Gilbert, Peter M.W. Gill

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    54 Citations (Scopus)

    Abstract

    Hartree-Fock (HF) theory is most often applied to study the electronic ground states of molecular systems. However, with the advent of numerical techniques for locating higher solutions of the self-consistent field equations, it is now possible to examine the extent to which such mean-field solutions are useful approximations to electronic excited states. In this Communication, we use the maximum overlap method to locate 11 low-energy solutions of the HF equation for the H2molecule and we find that, with only one exception, these yield surprisingly accurate models for the low-lying excited states of this molecule. This finding suggests that the HF solutions could be useful first-order approximations for correlated excited state wavefunctions.

    Original languageEnglish
    Article number111104
    JournalJournal of Chemical Physics
    Volume141
    Issue number11
    DOIs
    Publication statusPublished - 21 Sept 2014

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