Open AccessDispersion-corrected Møller–Plesset second-order perturbation theory
Author(s) -
Alexandre Tkatchenko,
Robert A. DiStasio,
Martin HeadGordon,
Matthias Scheffler
Publication year - 2009
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3213194
Subject(s) - perturbation theory (quantum mechanics) , coupled cluster , london dispersion force , møller–plesset perturbation theory , dispersion (optics) , density functional theory , quantum mechanics , chemistry , dirac delta function , physics , range (aeronautics) , electrostatics , atomic physics , molecule , molecular physics , van der waals force , materials science , composite material
We show that the often unsatisfactory performance of M øller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectifi ed by adding a correction ΔCn=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
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