Implementation of the CCSD(T)(F12) method using numerical quadraturesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:We implemented the linear explicitly correlated coupled-cluster singles and doubles with perturbative triples method, using cusp conditions along with the hybrid numerical quadrature (QD) and the resolution of the identity ( RI) approach. Furthermore, we outline the connection of this method with many-body perturbation theory. Numerical results obtained with the QD/RI-based method show a faster convergence towards the basis set limit than the corresponding RI-based method. We performed benchmark calculations for a set of 13 chemical reactions. (C) 2008 Elsevier B. V. All rights reserved.