Computation and interpretation of molecular Omega intracules

Deborah L. Crittenden*, Peter M.W. Gill

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    18 Citations (Scopus)

    Abstract

    The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract simple physical insights from complicated wave functions.

    Original languageEnglish
    Article number014101
    JournalJournal of Chemical Physics
    Volume127
    Issue number1
    DOIs
    Publication statusPublished - 2007

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