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

0384502 - ÚFCH JH 2013 RIV US eng J - Článek v odborném periodiku
Brabec, Jiří - van Dam, H. J. J. - Pittner, Jiří - Kowalski, K.
Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations.
Journal of Chemical Physics. Roč. 136, č. 12 (2012), s. 124102. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA ČR GAP208/11/2222
Výzkumný záměr: CEZ:AV0Z40400503
Klíčová slova: configuration interactions * coupled cluster calculations * relativistic corrections
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.164, rok: 2012

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.
Trvalý link: http://hdl.handle.net/11104/0214129