Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations

The recently proposed universal state-selective (USS) corrections [ K. Kowalski , J. Chem. Phys. 134 , 194107 ( 2011 )] to approximate multi-reference coupled-cluster (MRCC) energies can be commonly applied to any type of MRCC theory based on the Jeziorski-Monkhorst [ B. Jeziorski and H. J. Monkhors...

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Published in:The Journal of chemical physics 2012-03, Vol.136 (12), p.124102-124102-12
Main Authors: Brabec, Jiří, van Dam, Hubertus J. J., Pittner, Jiří, Kowalski, Karol
Format: Article
Language:English
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Summary:The recently proposed universal state-selective (USS) corrections [ K. Kowalski , J. Chem. Phys. 134 , 194107 ( 2011 )] to approximate multi-reference coupled-cluster (MRCC) energies can be commonly applied to any type of MRCC theory based on the Jeziorski-Monkhorst [ B. Jeziorski and H. J. Monkhorst , Phys. Rev. A 24 , 1668 ( 1981 )] exponential ansatz . In this paper we report on the performance of a simple USS correction to the Brillouin-Wigner and Mukherjee's MRCC approaches employing single and double excitations (USS-BW-MRCCSD and USS-Mk-MRCCSD). It is shown that the USS-BW-MRCCSD correction, which employs the manifold of single and double excitations, can be related to a posteriori corrections utilized in routine BW-MRCCSD calculations. In several benchmark calculations we compare the USS-BW-MRCCSD and USS-Mk-MRCCSD results with the results obtained with the full configuration interaction method.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3692969