Description of Non-Covalent Interactions in SCC-DFTB Methods

0475259 - ÚOCHB 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. E-ISSN 1096-987X
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
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