Application of 25 density functionals to dispersion-bound homomolecular dimers

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DOIResolve DOI: http://doi.org/10.1016/j.cplett.2004.07.029
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TypeArticle
Journal titleChemical Physics Letters
Volume394
Issue4-6
Pages334338; # of pages: 5
AbstractThe ability of 25 density functional theory (DFT) methods to treat Ne2, Ar2, (CH4)2, (C2H4)2 and three conformations of the benzene dimer was studied. Only PW91, HTCH407, and VSXC predict all dimers to be bound. However, VSXC strongly over-binds all of the complexes. The DFTs predict repulsive potential energy surfaces (PES) for parallel benzene at large separations, in contrast to MP2. VSXC, B1B95, BB95, and BB1K, and to a lesser extent OLYP and O3LYP, are sensitive to the size of the integration grid used. When used with standard grids, these methods predict multiple minima on one or more dimer PESs.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; National Institute for Nanotechnology
Peer reviewedNo
NPARC number12328161
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Record identifier57b4e4a5-dd3b-445c-81ce-68dfed3597ca
Record created2009-09-10
Record modified2016-05-09
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