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dc.contributor.authorMo, Yuxiang
Tian, Guocai
Car, Roberto
Staroverov, Viktor N.
Scuseria, Gustavo E.
Tao, Jianmin
dc.date.accessioned 2017-06-05T19:27:05Z
dc.date.available 2017-06-05T19:27:05Z
dc.date.issued 2016
dc.identifier.citation Mo, Yuxiang, Tian, Guocai, Car, Roberto, et al.. "Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes." The Journal of Chemical Physics, 145, no. 23 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4971853.
dc.identifier.urihttps://hdl.handle.net/1911/94784
dc.description.abstract Recently, 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.language.iso eng
dc.publisher AIP Publishing LLC.
dc.rights Article 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.title Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 145
dc.citation.issueNumber 23
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4971853
dc.identifier.pmid 28010100
dc.type.publication publisher version
dc.citation.articleNumber 234306


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