Počet záznamů: 1  

Description of Non-Covalent Interactions in SCC-DFTB Methods

  1. 1. 0475259 - UOCHB-X 2018 RIV US eng J - Článek v odborném periodiku
    Miriyala, Vijay Madhav - Řezáč, Jan
    Description of Non-Covalent Interactions in SCC-DFTB Methods.
    Journal of Computational Chemistry. Roč. 38, č. 10 (2017), s. 688-697 ISSN 0192-8651
    Grant CEP: GA ČR(CZ) GJ16-11321Y
    Institucionální podpora: RVO:61388963
    Klíčová slova: density functional tight binding * DFTB3 * non-covalent interactions * dispersion correction * hydrogen bonding correction
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Obor OECD: Physical chemistry
    Impakt faktor: 3.221, rok: 2017

    We have analyzed the description of non-covalent interactions in multiple variants of the self-consistent charges density functional tight binding (SCC-DFTB) method. While the description of London dispersion can be easily improved by empirical correction, hydrogen bonding poses a much more difficult problem. We have implemented an interaction energy decomposition scheme that allowed us to quantify the error at the level of first-order electrostatic and polarization terms. Both are underestimated because of the monopole approximation used in SCC-DFTB, with the latter being affected also by the use of minimal basis set. Among the methods tested, SCC-DFTB with the empirical D3H4 corrections worked best. To make this correction compatible with the latest development in SCC-DFTB, we have reparameterized it for use with third-order SCCDFTB with the 3OB parameter set.
    Trvalý link: http://hdl.handle.net/11104/0272103