Accurate description of van der Waals complexes by density functional theory including empirical corrections

Journal of Computational Chemistry
Stefan Grimme

Abstract

An empirical method to account for van der Waals interactions in practical calculations with the density functional theory (termed DFT-D) is tested for a wide variety of molecular complexes. As in previous schemes, the dispersive energy is described by damped interatomic potentials of the form C6R(-6). The use of pure, gradient-corrected density functionals (BLYP and PBE), together with the resolution-of-the-identity (RI) approximation for the Coulomb operator, allows very efficient computations for large systems. Opposed to previous work, extended AO basis sets of polarized TZV or QZV quality are employed, which reduces the basis set superposition error to a negligible extend. By using a global scaling factor for the atomic C6 coefficients, the functional dependence of the results could be strongly reduced. The "double counting" of correlation effects for strongly bound complexes is found to be insignificant if steep damping functions are employed. The method is applied to a total of 29 complexes of atoms and small molecules (Ne, CH4, NH3, H2O, CH3F, N2, F2, formic acid, ethene, and ethine) with each other and with benzene, to benzene, naphthalene, pyrene, and coronene dimers, the naphthalene trimer, coronene. H2O and four H-b...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 5, 2002·Journal of the American Chemical Society·Mutasem Omar SinnokrotC David Sherrill
Feb 26, 2004·Proceedings of the National Academy of Sciences of the United States of America·Xin Xu, William A Goddard
Jul 23, 2004·The Journal of Chemical Physics·Urs ZimmerliPetros Koumoutsakos

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Citations

Feb 3, 2011·Journal of Molecular Modeling·Zhengguo HuangLei Yu
Sep 14, 2012·Journal of Molecular Modeling·Soraya AbtoucheXavier Assfeld
Sep 18, 2013·Journal of Molecular Modeling·Huarong LiXuehai Ju
Oct 25, 2013·Journal of Molecular Modeling·Isidro Lorenzo, Ana M Graña
Apr 12, 2006·Journal of Computer-aided Molecular Design·Vojtech SpiwokBlanka Králová
Nov 19, 2013·Journal of Computer-aided Molecular Design·El Hassane AnouarPatrick Trouillas
Apr 19, 2013·Journal of the American Society for Mass Spectrometry·Stuart BogatkoPaul Geerlings
Mar 2, 2010·Journal of the American Society for Mass Spectrometry·David SemrouniGilles Ohanessian
Jul 26, 2012·Accounts of Chemical Research·Elizabeth H Krenske, K N Houk
Dec 24, 2011·Chemical Reviews·Aron J CohenWeitao Yang
May 27, 2011·Inorganic Chemistry·Neil C TomsonKarl Wieghardt
Aug 13, 2011·Inorganic Chemistry·José RuizMichael J Hannon
Apr 30, 2013·Inorganic Chemistry·Titel JurcaDarrin S Richeson
Oct 30, 2013·Journal of Medicinal Chemistry·Mette K ChristensenFredrik Björkling
Sep 13, 2011·Nano Letters·Lydie LeungWerner A Hofer
Jul 4, 2012·ACS Nano·Bulent BarisFrédéric Chérioux
Feb 28, 2013·Journal of Natural Products·Saraswati S VeluJean-Frédéric F Weber
Dec 1, 2007·Chemical Communications : Chem Comm·Patrick SpiesDouglas W Stephan
Dec 13, 2012·Faraday Discussions·A EisensteinJ C Polanyi
Jul 28, 2009·Proceedings of the National Academy of Sciences of the United States of America·Petr SehnalIvo Stary
Feb 6, 2010·Proceedings of the National Academy of Sciences of the United States of America·J ZhouX S Chen
Feb 16, 2011·Proceedings of the National Academy of Sciences of the United States of America·Hai-Xia ZhaoLan-Sun Zheng
Jun 8, 2012·Proceedings of the National Academy of Sciences of the United States of America·Chao ZhangPeter Pohl
Sep 7, 2011·Nucleic Acids Research·Roman V ReshetnikovAndrey V Golovin
Jun 30, 2011·Nanoscale Research Letters·Stefan BöttcherBeate Paulus
Mar 5, 2013·Chemistry Central Journal·Si-Ming LiaoRi-Bo Huang

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