Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00480913" target="_blank" >RIV/61388963:_____/17:00480913 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.7b00629" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.7b00629</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.7b00629" target="_blank" >10.1021/acs.jctc.7b00629</a>

Result language
angličtina
Original language name
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3
Original language description
The description of hydrogen bonds in the density-functional tight-binding (DFTB) method continues to be a challenging task because the approximations that make the method computationally efficient compromise already the first-order electrostatic contribution to the interaction. So far, the best results have been achieved with fully empirical corrections such as the recently reparametrized DFTB3-D3H4 method. This approach has, however, important limitations that arise from its independence of the actual electronic structure. Here, we present a novel correction denoted as D3H5, which is integrated deeper in the DFTB method, correcting the problem at the place of its origin. It is applied within the self-consistent evaluation of electrostatic interactions, where it empirically models the missing contributions of atomic multipoles and polarization. Despite being very simple and using fewer parameters than D3H4, it is both more accurate and more robust. In data sets of small model systems, it yields errors below 1 kcal/mol, and it performs comparably well in larger systems. Unlike D3H4, it can describe cooperativity in H-bond networks, which makes it more transferable to more complex systems.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

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)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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