Počet záznamů: 1

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives

  1. 1.
    0327939 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    Pitoňák, Michal - Janowski, T. - Neogrady, P. - Pulay, P. - Hobza, Pavel
    Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives.
    Journal of Chemical Theory and Computation. Roč. 5, č. 7 (2009), s. 1761-1766 ISSN 1549-9618
    Grant CEP: GA MŠk LC512
    Grant ostatní: NSF(US) CHE0515922; NSF(US) MRE072265; SRDA(SK) APVV-20-018405
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: CCSD(T) correction term * stacked complex * methyl adenine-methyl thymine
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.804, rok: 2009

    Abstract: We have performed large-scale calculations for the interaction energy of the stacked methyl adenine-methyl thymine complex at the CCSD(T)/aug-ccpVXZ (X ) D,T) levels. The results can serve as benchmarks for the evaluation of two methods, MP2.5, introduced recently, and the widely used ΔCCSD(T) correction defined as the difference between the CCSD(T) and MP2 energies. Our results confirm that the ΔCCSD(T) correction converges much faster toward the complete basis set (CBS) limit than toward the MP2 or CCSD(T) energies.
    Trvalý link: http://hdl.handle.net/11104/0174364