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Description of Non-Covalent Interactions in SCC-DFTB Methods

SYSNO ASEP	0475259
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Description of Non-Covalent Interactions in SCC-DFTB Methods
Author(s)	Miriyala, Vijay Madhav (UOCHB-X) Řezáč, Jan (UOCHB-X)_{RID, ORCID}
Source Title	Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651 Roč. 38, č. 10 (2017), s. 688-697
Number of pages	10 s.
Language	eng - English
Country	US - United States
Keywords	density functional tight binding ; DFTB3 ; non-covalent interactions ; dispersion correction ; hydrogen bonding correction
Subject RIV	CF - Physical ; Theoretical Chemistry
OECD category	Physical chemistry
R&D Projects	GJ16-11321Y GA ČR - Czech Science Foundation (CSF)
Institutional support	UOCHB-X - RVO:61388963
UT WOS	000394877600004
EID SCOPUS	85010651895
DOI	10.1002/jcc.24725
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2018

Number of the records: 1