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An optimal point-charge model for molecular electrostatic potentials

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dc.contributor.authorSimmonett, Andrew
dc.contributor.authorGilbert, Andrew
dc.contributor.authorGill, Peter
dc.date.accessioned2015-12-13T22:53:56Z
dc.date.issued2005
dc.date.updated2015-12-11T11:00:59Z
dc.description.abstractMotivated 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.
dc.identifier.issn0026-8976
dc.identifier.urihttp://hdl.handle.net/1885/82039
dc.publisherTaylor & Francis Group
dc.sourceMolecular Physics
dc.subjectKeywords: Constraint theory; Electric fields; Mathematical models; Atomic charges; Electrostatic potential (ESP); Multipole-derived charges (MDC); Molecular physics
dc.titleAn optimal point-charge model for molecular electrostatic potentials
dc.typeJournal article
local.bibliographicCitation.issue20
local.bibliographicCitation.lastpage2793
local.bibliographicCitation.startpage2789
local.contributor.affiliationSimmonett, Andrew, Q-Chem Inc
local.contributor.affiliationGilbert, Andrew, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidGilbert, Andrew, u4177325
local.contributor.authoruidGill, Peter, u1586534
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub10339
local.identifier.citationvolume103
local.identifier.doi10.1080/00268970500187910
local.identifier.scopusID2-s2.0-27944511812
local.type.statusPublished Version

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