Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations

0361647 - ÚFCH JH 2012 RIV NL eng J - Článek v odborném periodiku
Kedžuch, S. - Demel, Ondřej - Pittner, Jiří - Ten-no, S. - Noga, J.
Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations.
Chemical Physics Letters. Roč. 511, 4-6 (2011), s. 418-423. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA ČR GAP208/11/2222
Výzkumný záměr: CEZ:AV0Z40400503
Klíčová slova: Brilluin-Wigner approach * perturbation-theory * model systems
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.337, rok: 2011

This Letter reports development and implementation of the explicitly correlated multireference Brillouin Wigner (MR BW-CC) coupled cluster method with Slater type geminals. The performance of the new approach is tested on the H4 model system and the dissociation curve of the fluorine molecule. Like in single reference methods, results show a dramatically improved convergence of total energies towards complete basis set limit as compared to a conventional MR BW-CC approach. In comparison with previously reported calculations with a linear correlation factor, there is a better performance for calculations in smaller basis sets.
Trvalý link: http://hdl.handle.net/11104/0006520