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Description of non‐covalent interactions in SCC‐DFTB methods
Author(s) -
Miriyala Vijay Madhav,
Řezáč Jan
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24725
Subject(s) - covalent bond , computational chemistry , chemistry , computer science , organic chemistry
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 SCC‐DFTB with the 3OB parameter set. © 2017 Wiley Periodicals, Inc.