Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions

Giuseppe M.J. Barca, Pierre François Loos*

*Corresponding author for this work

    Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

    6 Citations (Scopus)

    Abstract

    In the spirit of the Head-Gordon–Pople algorithm, we report vertical, transfer, and horizontal recurrence relations for the efficient and accurate computation of four-electron integrals over Gaussian basis functions. Our recursive approach is a generalization of our algorithm for three-electron integrals (Barca et al., 2016). The RRs derived in the present study can be applied to a general class of multiplicative four-electron operators. In particular, we consider various types of four-electron integrals that may arise in explicitly correlated F12 methods.

    Original languageEnglish
    Title of host publicationNovel Electronic Structure Theory
    Subtitle of host publicationGeneral Innovations and Strongly Correlated Systems
    EditorsPhilip E. Hoggan
    PublisherAcademic Press Inc.
    Pages147-165
    Number of pages19
    DOIs
    Publication statusPublished - 2018

    Publication series

    NameAdvances in Quantum Chemistry
    Volume76
    ISSN (Print)0065-3276

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