Title of article :
Implementation of the CCSD(T)(F12) method using numerical quadratures
Author/Authors :
P. A. Bokhan، نويسنده , , Denis and Bernadotte، نويسنده , , Stephan and Ten-no، نويسنده , , Seiichiro، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2009
Pages :
5
From page :
214
To page :
218
Abstract :
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.
Journal title :
Chemical Physics Letters
Serial Year :
2009
Journal title :
Chemical Physics Letters
Record number :
1925756
Link To Document :
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