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Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method

  1. 1.
    0424324 - UFCH-W 2014 RIV GB eng J - Článek v odborném periodiku
    Demel, Ondřej - Kedžuch, S. - Noga, J. - Pittner, Jiří
    Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method.
    Molecular Physics. Roč. 111, 16-17 (2013), s. 2477-2488. ISSN 0026-8976
    Grant CEP: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222
    Institucionální podpora: RVO:61388955
    Klíčová slova: explicitly correlated * coupled cluster * multireference
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.642, rok: 2013

    This paper reports incorporation of the perturbative triples correction within the explicitly correlated Mukherjee's multireference coupled cluster method using the SP ansatz. In accord with the standard approximation, these corrections are not directly entered by the correlation factor amplitudes, but the explicitly correlated part of the effective Hamiltonian is included in full. The performance of the new method is tested on singlet methylene, potential curve of fluorine molecule and automerisation barrier of cyclobutadiene. It has been found that the convergence pattern of the MkCCSD(T)-F12 results with increasing basis set is improved by approximately one cardinal number, as compared to conventional MkCCSD(T). This improvement appears at the level of single and double excitations, whereas no significant impact of the explicit treatment of the electron correlation on the (T) correction has been observed, in analogy to a single-reference approach.
    Trvalý link: http://hdl.handle.net/11104/0230430