Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters

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dc.citation.firstpage224104en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber137en_US
dc.contributor.authorHaunschild, Robinen_US
dc.contributor.authorPerdew, John P.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2013-01-09T17:14:57Zen_US
dc.date.available2013-01-09T17:14:57Zen_US
dc.date.issued2012en_US
dc.description.abstractWe investigate the parameter dependence of the error of the hybrid of the revised Tao-Perdew-Staroverov-Scuseria (revTPSSh) density functional for the exchange-correlation energy within popular molecular test sets. In particular, we allow for satisfaction of a possibly tighter Lieb-Oxford lower bound on the exchange-correlation energy. We are able to improve over the original revTPSSh on average, but in total the variation of the performance of revTPSSh seems to be low when its parameters are changed. We recommend to continue using the original revTPSSh variant rather than our fitted versions, because we expect a broader applicability from the original parameter set.en_US
dc.embargo.termsnoneen_US
dc.identifier.citationHaunschild, Robin, Perdew, John P. and Scuseria, Gustavo E.. "Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters." <i>The Journal of Chemical Physics,</i> 137, (2012) American Institute of Physics: 224104. http://dx.doi.org/10.1063/1.4769790.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4769790en_US
dc.identifier.urihttps://hdl.handle.net/1911/68518en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.titleInsensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parametersen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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