Explicitly correlated second-order Møller-Plesset perturbation theory employing pseudospectral numerical quadratures.
We implemented explicitly correlated second-order Møller-Plesset perturbation theory with numerical quadratures using pseudospectral construction of grids. Introduction of pseudospectral approach for the calculation of many-electron integrals gives a possibility to use coarse grids without significant loss of precision in correlation energies, while the number of points in the grid is reduced about nine times. The use of complementary auxiliary basis sets as the sets of dealiasing functions is justified at both theoretical and computational levels. Benchmark calculations for a set of 16 molecules have shown the possibility to keep an error of second-order correlation energies within 1 milihartree (mH) with respect to MP2-F12 method with dense grids. Numerical tests for a set of 13 isogyric reactions are also performed.
Laboratory of Molecular Beams, Physical Chemistry Division, Department of Chemistry, Moscow Lomonosov State University, Moscow 119991, Russian Federation. denisbokhan@mail.ru
Denis
D
Bokhan
Dmitrii N
DN
Trubnikov