Explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditionsстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:We formulated and implemented explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of the cusp conditions. For this purpose the geminal basis was augmented by spin-flipped functions. Numerical tests for the correlation energies of several open shell systems have shown faster convergence toward the complete basis set limit when the spin-flipped geminals are included. We also performed benchmark calculations of atomization energies for a set of 16 molecules.