Počet záznamů: 1

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

  1. 1.
    0360707 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Řezáč, J. - Hobza, Pavel
    Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit.
    Journal of Chemical Theory and Computation. Roč. 7, č. 3 (2011), s. 685-689 ISSN 1549-9618
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: DFT-SAPT * interaction Energies * scaling to complete basis set limit
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.215, rok: 2011

    The dispersion energy term in the symmetry-adapted perturbation theory based on the density functional theory (DFT-SAPT) converges rather slowly with basis set size. Accurate results for large complexes, where only calculations in small basis sets are practical, can be obtained by extrapolation to the complete basis set limit (CBS). In this paper, we propose an extrapolation scheme with the variable exponent optimized specifically for the DFT-SAPT calculations in correlation-consistent basis sets with diffuse functions. Another way to improve the accuracy term at no additional cost is to scale the dispersion term by a fixed amount. We present the scaling factors averaged over a balanced set of 10 model complexes. The results of these schemes are compared to the high-quality DFT-SAPT/CBS interaction energies in small complexes obtained by fitting to a series of basis sets up to aug-cc-pV5Z and to the CCSD(T)/CBS interaction energies.
    Trvalý link: http://hdl.handle.net/11104/0198194