Description of Non-Covalent Interactions in SCC-DFTB Methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00475259" target="_blank" >RIV/61388963:_____/17:00475259 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/jcc.24725" target="_blank" >http://dx.doi.org/10.1002/jcc.24725</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.24725" target="_blank" >10.1002/jcc.24725</a>
Alternative languages
Result language
angličtina
Original language name
Description of Non-Covalent Interactions in SCC-DFTB Methods
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GJ16-11321Y" target="_blank" >GJ16-11321Y: Efficient quantum-mechanical model for noncovalent interactions in large molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
—
Volume of the periodical
38
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
688-697
UT code for WoS article
000394877600004
EID of the result in the Scopus database
2-s2.0-85010651895