Počet záznamů: 1

Uncoupled multireference state-specific Mukherjee's coupled cluster method with triexcitations

  1. 1.
    0356821 - UFCH-W 2011 RIV US eng J - Článek v odborném periodiku
    Demel, Ondřej - Bhaskaran-Nair, Kiran - Pittner, Jiří
    Uncoupled multireference state-specific Mukherjee's coupled cluster method with triexcitations.
    Journal of Chemical Physics. Roč. 133, č. 13 (2010), s. 134106 ISSN 0021-9606
    Grant CEP: GA ČR GA203/07/0070; GA ČR GPP208/10/P041
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: clusters * triexcitations * ab initio quantum chemistry
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.920, rok: 2010

    We have developed the uncoupled version of multireference Mukherjee's coupled cluster method with connected triexcitations. The method has been implemented in ACES II program package. The agreement between the uncoupled and the standard version of Mukherjee's multireference coupled cluster method has been reported previously at the singles and doubles level by Das et al. [J. Mol. Struct.: THEOCHEM 79, 771 (2006); Chem. Phys. 349, 115 (2008)]. The aim of this article is to investigate this method further, in order to establish how its performance changes with the size of the basis set, size of the model space, multireference character of different molecules, and inclusion of connected triple excitations. Assessment of the new method has been performed on the singlet methylene, potential energy curve of fluorine molecule, and third b (1)Sigma(+)(g) electronic state of oxygen molecule.
    Trvalý link: http://hdl.handle.net/11104/0195245