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Intracule functional models. IV. Basis set effects

Pearson, Jason K.; Crittenden, Deborah L.; Gill, Peter M. W.

Description

We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G(d,p), 6-311++G(3d,3p), and 6-311++G(3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and that correlation energies from the dot intracule ansatz are remarkably insensitive to the basis set...[Show more]

dc.contributor.authorPearson, Jason K.
dc.contributor.authorCrittenden, Deborah L.
dc.contributor.authorGill, Peter M. W.
dc.date.accessioned2015-11-25T22:38:06Z
dc.date.available2015-11-25T22:38:06Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16804
dc.description.abstractWe have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G(d,p), 6-311++G(3d,3p), and 6-311++G(3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and that correlation energies from the dot intracule ansatz are remarkably insensitive to the basis set quality. Mean absolute errors in correlation energies across the G1 data set agree to within 2 mE(h) for all basis sets tested.
dc.description.sponsorshipP.M.W.G. thanks the APAC Merit Allocation Scheme for a generous grant of supercomputer resources and the Australian Research Council Grant Nos. DP0664466 and DP0771978 for funding.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 26/11/15). Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.3122422
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Basis set effects; Basis sets; Correlation energies; Data sets; Functional models; Mean absolute errors; Molecular systems; Unrestricted Hartree-Fock; Molecular orbitals; Three dimensional
dc.titleIntracule functional models. IV. Basis set effects
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume130
dc.date.issued2009-04-24
local.identifier.absfor030701
local.identifier.ariespublicationu4217927xPUB358
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationPearson, Kenneth, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationCrittenden, Deborah, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
dc.relationhttp://purl.org/au-research/grants/arc/DP0664466
dc.relationhttp://purl.org/au-research/grants/arc/DP0771978
local.identifier.essn1089-7690
local.bibliographicCitation.issue16
local.bibliographicCitation.startpage164110
local.bibliographicCitation.lastpage7
local.identifier.doi10.1063/1.3122422
dc.date.updated2016-02-24T10:42:43Z
local.identifier.scopusID2-s2.0-65149084020
local.identifier.thomsonID000266885200011
CollectionsANU Research Publications

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