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dc.contributor.authorVydrov, Oleg A.
dc.contributor.authorVan Voorhis, Troy
dc.date.accessioned2013-04-09T20:26:25Z
dc.date.available2013-04-09T20:26:25Z
dc.date.issued2012-04
dc.date.submitted2012-01
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttp://hdl.handle.net/1721.1/78308
dc.description.abstractThe nonlocal correlation functional VV10, developed recently in our group, describes the whole range of dispersion interactions in a seamless and general fashion using only the electron density as input. The VV10 functional has a simple analytic form that can be adjusted for pairing with the exchange functional of choice. In this paper, we use several benchmark data sets of weakly interacting molecular complexes to test the accuracy of two VV10 variants, differing in their treatment of the exchange component. For the sake of comparison, several other density functionals suitable for noncovalent interactions were also tested against the same benchmarks. We find that the “default’’ version of VV10 with semilocal exchange gives very accurate geometries and binding energies for most van der Waals complexes but systematically overbinds hydrogen-bonded complexes. The alternative variant of VV10 with long-range corrected hybrid exchange performs exceptionally well for all types of weak bonding sampled in this study, including hydrogen bonds.en_US
dc.description.sponsorshipDavid & Lucile Packard Foundationen_US
dc.description.sponsorshipNational Science Foundation (U.S.) (CHE-1058219)en_US
dc.language.isoen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/ct300081yen_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.sourceProf. van Voorhis via Erja Kajosaloen_US
dc.titleBenchmark assessment of the accuracy of several van der Waals density functionalsen_US
dc.typeArticleen_US
dc.identifier.citationVydrov, Oleg A., and Troy Van Voorhis. “Benchmark Assessment of the Accuracy of Several Van Der Waals Density Functionals.” Journal of Chemical Theory and Computation 8.6 (2012): 1929–1934. CrossRef. Web. © 2012 American Chemical Society.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistryen_US
dc.contributor.approverVan Voorhis, Troy
dc.contributor.mitauthorVan Voorhis, Troy
dc.contributor.mitauthorVydrov, Oleg A.
dc.relation.journalJournal of Chemical Theory and Computationen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsVydrov, Oleg A.; Van Voorhis, Troyen
dc.identifier.orcidhttps://orcid.org/0000-0001-7111-0176
mit.licensePUBLISHER_POLICYen_US


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