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pubmed-article:15268413pubmed:issue6lld:pubmed
pubmed-article:15268413pubmed:dateCreated2004-7-22lld:pubmed
pubmed-article:15268413pubmed:abstractTextWe investigate recently published methods for extending density functional theory to the description of long-range dispersive interactions. In all schemes an empirical correction consisting of a C6r(-6) term is introduced that is damped at short range. The coefficient C6 is calculated either from average molecular or atomic polarizabilities. We calculate geometry-dependent interaction energy profiles for the water benzene cluster and compare the results with second-order Møller-Plesset calculations. Our results indicate that the use of the B3LYP functional in combination with an appropriate mixing rule and damping function is recommended for the interaction of water with aromatics.lld:pubmed
pubmed-article:15268413pubmed:languageenglld:pubmed
pubmed-article:15268413pubmed:journalhttp://linkedlifedata.com/r...lld:pubmed
pubmed-article:15268413pubmed:statusPubMed-not-MEDLINElld:pubmed
pubmed-article:15268413pubmed:monthFeblld:pubmed
pubmed-article:15268413pubmed:issn0021-9606lld:pubmed
pubmed-article:15268413pubmed:authorpubmed-author:ParrinelloMic...lld:pubmed
pubmed-article:15268413pubmed:authorpubmed-author:KoumoutsakosP...lld:pubmed
pubmed-article:15268413pubmed:authorpubmed-author:ZimmerliUrsUlld:pubmed
pubmed-article:15268413pubmed:issnTypePrintlld:pubmed
pubmed-article:15268413pubmed:day8lld:pubmed
pubmed-article:15268413pubmed:volume120lld:pubmed
pubmed-article:15268413pubmed:ownerNLMlld:pubmed
pubmed-article:15268413pubmed:authorsCompleteYlld:pubmed
pubmed-article:15268413pubmed:pagination2693-9lld:pubmed
pubmed-article:15268413pubmed:year2004lld:pubmed
pubmed-article:15268413pubmed:articleTitleDispersion corrections to density functionals for water aromatic interactions.lld:pubmed
pubmed-article:15268413pubmed:affiliationInstitute of Computational Science, Department of Computer Science, Swiss Federal Institute of Technology, 8092 Zurich, Switzerland.lld:pubmed
pubmed-article:15268413pubmed:publicationTypeJournal Articlelld:pubmed
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