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Dispersion-corrected Møller-Plesset second-order perturbation theory

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Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Tkatchenko, A., DiStasio, R. A., Head-Gordon, M., & Scheffler, M. (2009). Dispersion-corrected Møller-Plesset second-order perturbation theory. Journal of Chemical Physics, 131(9), 094106-1-094106-7. Retrieved from http://www.fhi-berlin.mpg.de/th/th.html.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-F80F-8
Abstract
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.