Počet záznamů: 1

Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation

  1. 1.
    0361408 - UFCH-W 2012 RIV US eng J - Článek v odborném periodiku
    Bhaskaran-Nair, Kiran - Demel, Ondřej - Šmydke, Jan - Pittner, Jiří
    Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation.
    Journal of Chemical Physics. Roč. 134, č. 15 (2011), s. 154106 ISSN 0021-9606
    Grant CEP: GA ČR GA203/07/0070; GA ČR GPP208/10/P041
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: Schroedinger perturbation theory * size-extensitivity correction * singlet-triplet separation
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.333, rok: 2011

    A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista et al. [J. Chem. Phys. 132, 074107 (2010)], the proposed approach does not require to solve the equation for T(3) amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(Tu), has been implemented in the ACES II program package and its assessment has been performed on the BeH(2) model and on the tetramethyleneethane molecule.
    Trvalý link: http://hdl.handle.net/11104/0198725