Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space

Joshua W. Hollett, Peter M.W. Gill

    Research output: Contribution to journalArticlepeer-review

    19 Citations (Scopus)

    Abstract

    The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of Dot and Posmom intracule integrals in Fourier space. We use these RRs to show explicitly how to construct Position, Momentum, Omega, Dot and Posmom intracule integrals recursively.

    Original languageEnglish
    Pages (from-to)2972-2978
    Number of pages7
    JournalPhysical Chemistry Chemical Physics
    Volume13
    Issue number7
    DOIs
    Publication statusPublished - 21 Feb 2011

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