Počet záznamů: 1

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

  1. 1.
    0361647 - UFCH-W 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
    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