Explicitly correlated second-order Møller-Plesset perturbation theory employing pseudospectral numerical quadraturesстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация: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.