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dc.contributor.authorTaylor, DeCarlos E.
Ángyán, János G.
Galli, Giulia
Zhang, Cui
Gygi, Francois
Hirao, Kimihiko
Song, Jong Won
Rahul, Kar
von Lilienfeld, O. Anatole
Podeszwa, Rafał
Bulik, Ireneusz W.
Henderson, Thomas M.
Scuseria, Gustavo E.
Toulouse, Julien
P
dc.date.accessioned 2017-06-05T19:27:05Z
dc.date.available 2017-06-05T19:27:05Z
dc.date.issued 2016
dc.identifier.citation Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, et al.. "Blind test of density-functional-based methods on intermolecular interaction energies." The Journal of Chemical Physics, 145, no. 12 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4961095.
dc.identifier.urihttps://hdl.handle.net/1911/94780
dc.description.abstract In 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.
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 Blind test of density-functional-based methods on intermolecular interaction energies
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 145
dc.citation.issueNumber 12
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4961095
dc.identifier.pmid 27782652
dc.type.publication publisher version
dc.citation.articleNumber 124105


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