期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 38, 期 10, 页码 688-697出版社
WILEY
DOI: 10.1002/jcc.24725
关键词
density functional tight binding; DFTB3; non-covalent interactions; dispersion correction; hydrogen bonding correction
资金
- Czech Science Foundation [P208/16-11321Y]
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. (C) 2017 Wiley Periodicals, Inc.
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