Počet záznamů: 1

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

  1. 1.
    0327912 - UOCHB-X 2010 RIV DE eng J - Článek v odborném periodiku
    Pitoňák, Michal - Neogrady, P. - Černý, Jiří - Grimme, S. - Hobza, Pavel
    Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data.
    ChemPhysChem. Roč. 10, č. 1 (2009), s. 282-289 ISSN 1439-4235
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: Scaled MP3 * CCSD(T) Benchmark Data * Extended Data Set
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.453, rok: 2009

    Scaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled thirdorder energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performance of this so-called MP2.5 (third-order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin-component MP2 based methods, e.g. SCS–MP2, SCSN–MP2 and SCS(MI)–MP2.
    Trvalý link: http://hdl.handle.net/11104/0174349