Dispersion-corrected Moller-Plesset second-order perturbation theory

作者：Tkatchenko Alexandre^*; DiStasio Robert A Jr; Head Gordon Martin; Scheffler Matthias

来源：Journal of Chemical Physics, 2009, 131(9): 094106.

DOI：10.1063/1.3213194

• electrostatics
• hydrogen bonds
• intermolecular forces
• perturbation theory
• potential energy functions

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.

• 出版日期2009-9-7