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dc.contributor.authorHøyvik, Ida-Marie
dc.contributor.authorJansík, Branislav
dc.contributor.authorJørgensen, Poul
dc.date.accessioned2013-02-01T08:24:57Z
dc.date.available2013-02-01T08:24:57Z
dc.date.issued2012
dc.identifier.citationThe Journal of Chemical Physics. 2012, vol. 137, issue 22, art. no. 224114.cs
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/10084/96082
dc.description.abstractWe present a new orbital localization function based on the sum of the fourth central moments of the orbitals. To improve the locality, we impose a power on the fourth central moment to act as a penalty on the least local orbitals. With power two, the occupied and virtual Hartree-Fock orbitals exhibit a more rapid tail decay than orbitals from other localization schemes, making them suitable for use in local correlation methods. We propose that the standard orbital spread (the square root of the second central moment) and fourth moment orbital spread (the fourth root of the fourth central moment) are used as complementary measures to characterize the locality of an orbital, irrespective of localization scheme.cs
dc.language.isoencs
dc.publisherAmerican Institute of Physicscs
dc.relation.ispartofseriesThe Journal of Chemical Physicscs
dc.relation.urihttp://dx.doi.org/10.1063/1.4769866cs
dc.subjectHF calculationscs
dc.subjectorbital calculationscs
dc.titleOrbital localization using fourth central moment minimizationcs
dc.typearticlecs
dc.identifier.locationNení ve fondu ÚKcs
dc.identifier.doi10.1063/1.4769866
dc.type.statusPeer-reviewedcs
dc.description.sourceWeb of Sciencecs
dc.description.volume137cs
dc.description.issue22cs
dc.description.firstpageart. no. 224114cs
dc.identifier.wos000312491400069


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