New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal.
The author introduces a new method for the exchange commutator integrals in explicitly correlated Møller-Plesset second order perturbation theory. The method is well suited with an analytic Slater-type geminal correlation factor. He also explains the scheme for auxiliary integrals needed for the correlation factor. Based on different Ansätze, he analyzes the performance of the method on correlation energies and reaction enthalpies in detail.
Ten-no
Seiichiro
S
Graduate School of Information Science, Nagoya University, Chikusa-ku, Nagoya 464-8601, Japan.