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

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dc.citation.firstpage224104
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber137
dc.contributor.authorHaunschild, Robin
dc.contributor.authorPerdew, John P.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2013-01-09T17:14:57Z
dc.date.available2013-01-09T17:14:57Z
dc.date.issued2012
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.
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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.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4769790
dc.identifier.urihttps://hdl.handle.net/1911/68518
dc.language.isoeng
dc.publisherAmerican Institute of Physics
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.
dc.titleInsensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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