Article (Scientific journals)
Dispersion-corrected Moller-Plesset second-order perturbation theory
Tkatchenko, Alexandre; Distasio, Robert A. Jr.; Head-Gordon, Martin et al.
2009In Journal of Chemical Physics, 131, p. 094106
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Abstract :
[en] We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Δ C n / Rn, to its long-range behavior. The dispersion-corrected MP2 (MP2+ΔvdW) results are in excellent agreement with the quantum chemistry "gold standard" [coupled cluster theory with single, double and perturbative triple excitations, CCSD(T)] for a range of systems bounded by hydrogen bonding, electrostatics and dispersion forces. The MP2+ΔvdW method is only mildly dependent on the short-range damping function and consistently outperforms state-of-the-art dispersion-corrected density-functional theory. © 2009 American Institute of Physics.
Disciplines :
Physics
Author, co-author :
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Distasio, Robert A. Jr.;  Department of Chemistry, University of California at Berkeley, Berkeley, California 94720, USA
Head-Gordon, Martin;  Department of Chemistry, University of California at Berkeley, Berkeley, California 94720, USA
Scheffler, Matthias;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
External co-authors :
yes
Language :
English
Title :
Dispersion-corrected Moller-Plesset second-order perturbation theory
Publication date :
2009
Journal title :
Journal of Chemical Physics
ISSN :
1089-7690
Publisher :
American Institute of Physics, New York, United States - New York
Volume :
131
Pages :
094106
Peer reviewed :
Peer Reviewed verified by ORBi
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