Počet záznamů: 1

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

  1. 1.
    0342587 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Pitoňák, Michal - Hesselmann, A.
    Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory.
    Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 168-178 ISSN 1549-9618
    Grant CEP: GA MŠk LC512
    Grant ostatní: VEGA(SK) 1/0428/09
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: dispersion energy * TDDFT * noncovalent interactions
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.138, rok: 2010

    A new method is presented that improves the supermolecular second-order Møller-Plesset (MP2) method for dimer systems with strong dispersion interactions while preserving the generally good performance of MP2 for other types of intermolecular interactions, e.g., hydrogen-bonded systems. This is achieved by adding a correction term to the supermolecular MP2 energy that is determined using time-dependent density functional (TDDFT) response theory and that accounts for the error of the dispersion energy contained in the supermolecular MP2 method.
    Trvalý link: http://hdl.handle.net/11104/0185285