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An optimal point-charge model for molecular electrostatic potentials

Simmonett, Andrew; Gilbert, Andrew; Gill, Peter

Description

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.

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
URI: http://hdl.handle.net/1885/82039
Source: Molecular Physics
DOI: 10.1080/00268970500187910

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