An optimal point-charge model for molecular electrostatic potentials

Andrew C. Simmonett, Andrew T.B. Gilbert, Peter M.W. Gill

    Research output: Contribution to journalArticlepeer-review

    15 Citations (Scopus)

    Abstract

    Motivated by the Legendre expansion of the electrostatic potential (ESP), we propose a method for obtaining atomic point-charges for a molecule based on reproducing the low-order multipole moments of the system. The resulting multipole-derived charges (MDCs) are well defined, do not require sampling of the ESP at grid points around the molecule and provide excellent reproduction of the electrostatic potential. No constraints are placed on the magnitude of the atomic charges.

    Original languageEnglish
    Pages (from-to)2789-2793
    Number of pages5
    JournalMolecular Physics
    Volume103
    Issue number20
    DOIs
    Publication statusPublished - 20 Oct 2005

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