Reference : Dispersion-corrected Moller-Plesset second-order perturbation theory
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25398
Dispersion-corrected Moller-Plesset second-order perturbation theory
English
Tkatchenko, Alexandre mailto [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]
2009
Journal of Chemical Physics
American Institute of Physics
131
094106
Yes (verified by ORBilu)
International
0021-9606
1089-7690
New York
NY
[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.
http://hdl.handle.net/10993/25398
10.1063/1.3213194

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