Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes

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dc.citation.articleNumber234306
dc.citation.issueNumber23
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber145
dc.contributor.authorMo, Yuxiang
dc.contributor.authorTian, Guocai
dc.contributor.authorCar, Roberto
dc.contributor.authorStaroverov, Viktor N.
dc.contributor.authorScuseria, Gustavo E.
dc.contributor.authorTao, Jianmin
dc.date.accessioned2017-06-05T19:27:05Z
dc.date.available2017-06-05T19:27:05Z
dc.date.issued2016
dc.description.abstractRecently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) basis set. These test sets include 223 G3/99 enthalpies of formation, 99 atomization energies, 76 barrier heights, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic vibrational frequencies, 10 hydrogen-bonded molecular complexes, and 22 atomic excitation energies. Our calculations show that the Tao-Mo functional can achieve high accuracy for most properties considered, relative to the local spin-density approximation, Perdew-Burke-Ernzerhof, and Tao-Perdew-Staroverov-Scuseria functionals. In particular, it yields the best accuracy for proton affinities, harmonic vibrational frequencies, hydrogen-bond dissociation energies and bond lengths, and atomic excitation energies.
dc.identifier.citationMo, Yuxiang, Tian, Guocai, Car, Roberto, et al.. "Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes." <i>The Journal of Chemical Physics,</i> 145, no. 23 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4971853.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4971853
dc.identifier.urihttps://hdl.handle.net/1911/94784
dc.language.isoeng
dc.publisherAIP Publishing LLC.
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.titlePerformance of a nonempirical density functional on molecules and hydrogen-bonded complexes
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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