Počet záznamů: 1

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

  1. 1.
    0370220 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Řezáč, Jan - Riley, Kevin Eugene - Hobza, Pavel
    Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries.
    Journal of Chemical Theory and Computation. Roč. 7, č. 11 (2011), s. 3466-3470 ISSN 1549-9618
    Grant CEP: GA MŠk LC512
    Grant ostatní:European Social Fund(XE) CZ.1.05/2.1.00/03.0058
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: correlated molecular calculations * plesset perturbation-theory * gaussian-basis sets
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.215, rok: 2011

    We present two extensions of the recently published S66 data set [Rezac, Riley, Hobza; DOI: 10.1021/ct2002946]. Interaction energies for the equilibriumgeometry complexes have been recalculated using a triple-zeta basis set for the CCSD(T) term in the CCSD(T)/CBS scheme. This allows for the extrapolation of this term to the complete basis set limit, improving accuracy by almost 1 order ofmagnitude compared to the scheme previously used for the S66 set. Now, we estimate the largest error in the set to be about 1%. Validation of several methods against the new data indicates the exceptional robustness and accuracy of the SCS-MICCSD method. The second extension improves the coverage of nonequilibrium geometries. We introduce a new data set, S66a8, that samples intermolecular angular degrees of freedom in the S66 complexes. For each of the 66 complexes, eight displaced geometries have been constructed, systematically sampling possible rotations of the monomers. Interaction energies in this set are calculated at the CCSD(T)/CBS level consistently with the earlier introduced S66x8 data set that samples the intermolecular distance.
    Trvalý link: http://hdl.handle.net/11104/0204084