Dispersion-corrected Moller-Plesset second-order perturbation theory

被引:209
|
作者
Tkatchenko, Alexandre [1 ]
DiStasio, Robert A., Jr. [2 ]
Head-Gordon, Martin [2 ]
Scheffler, Matthias [1 ]
机构
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 09期
关键词
electrostatics; hydrogen bonds; intermolecular forces; perturbation theory; potential energy functions; OSCILLATOR-STRENGTH DISTRIBUTIONS; DENSITY-FUNCTIONAL THEORY; ISOTROPIC DIPOLE PROPERTIES; POTENTIAL-ENERGY CURVES; BENZENE DIMER; COUPLED-CLUSTER; COEFFICIENTS; COMPLEXES; SUMS; SPIN;
D O I
10.1063/1.3213194
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We show that the often unsatisfactory performance of Moller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C-n/R-n, to its long-range behavior. The dispersion-corrected MP2 (MP2+Delta vdW) 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+Delta vdW method is only mildly dependent on the short-range damping function and consistently outperforms state-of-the-art dispersion-corrected density-functional theory.
引用
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页数:7
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