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A point-charge model for electrostatic potentials based on a local projection of multipole moments

Gilbert, Andrew; Gill, Peter

Description

We introduce a method for obtaining atomic point-charges that yield accurate representations of the electrostatic potentials (ESP) of large systems. The method relies on a decomposition of the density and subsequent projection of the multipole moments of

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
URI: http://hdl.handle.net/1885/18317
Source: Molecular Simulation
DOI: 10.1080/08927020601052880

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