Počet záznamů: 1

Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications

  1. 1.
    0356822 - UFCH-W 2011 RIV US eng J - Článek v odborném periodiku
    Bhaskaran-Nair, Kiran - Demel, Ondřej - Pittner, Jiří
    Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications.
    Journal of Chemical Physics. Roč. 132, č. 15 (2010), s. 154105 ISSN 0021-9606
    Grant CEP: GA ČR GA203/07/0070
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: clusters * Mukherjee´s coupled cluster * quantum chemistry
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.920, rok: 2010

    We have formulated the multireference Mukherjee's coupled clusters method with triexcitations (MR MkCCSDT) in the linked version and implemented it in the ACES II program package. The assessment of the new method has been performed on the first three electronic states of the oxygen molecule, on studies of singlet-triplet gap in methylene and twisted ethylene, where a comparison with other multireference CC treatments and with experimental data is available. The MR MkCCSDT results show accuracy comparable to which can be achieved with CCSDT in single reference cases. Comparison of the previously developed MkCCSD(T) method with MkCCSDT as a reference suggests, that MkCCSD(T) might be a promising candidate for an accurate treatment of systems where the static correlation plays an important role, at least for situations where small model spaces are sufficient.
    Trvalý link: http://hdl.handle.net/11104/0195246