Blind test of density-functional-based methods on intermolecular interaction energies

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dc.citation.articleNumber124105en_US
dc.citation.issueNumber12en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber145en_US
dc.contributor.authorTaylor, DeCarlos E.en_US
dc.contributor.authorÁngyán, János G.en_US
dc.contributor.authorGalli, Giuliaen_US
dc.contributor.authorZhang, Cuien_US
dc.contributor.authorGygi, Francoisen_US
dc.contributor.authorHirao, Kimihikoen_US
dc.contributor.authorSong, Jong Wonen_US
dc.contributor.authorRahul, Karen_US
dc.contributor.authorvon Lilienfeld, O. Anatoleen_US
dc.contributor.authorPodeszwa, Rafałen_US
dc.contributor.authorBulik, Ireneusz W.en_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.contributor.authorToulouse, Julienen_US
dc.contributor.authorPen_US
dc.date.accessioned2017-06-05T19:27:05Zen_US
dc.date.available2017-06-05T19:27:05Zen_US
dc.date.issued2016en_US
dc.description.abstractIn the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. The performance of several such approaches with respect to highly accurate benchmarks is compared here on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.en_US
dc.identifier.citationTaylor, DeCarlos E., Ángyán, János G., Galli, Giulia, et al.. "Blind test of density-functional-based methods on intermolecular interaction energies." <i>The Journal of Chemical Physics,</i> 145, no. 12 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4961095.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4961095en_US
dc.identifier.urihttps://hdl.handle.net/1911/94780en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLC.en_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.titleBlind test of density-functional-based methods on intermolecular interaction energiesen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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