Accurate DFT-D3 Calculations in a Small Basis Set

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00477880" target="_blank" >RIV/61388963:_____/17:00477880 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.7b00365" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.7b00365</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.7b00365" target="_blank" >10.1021/acs.jctc.7b00365</a>

Result language
angličtina
Original language name
Accurate DFT-D3 Calculations in a Small Basis Set
Original language description
Calculations of interaction energies of non covalent interactions in small basis sets are affected by the basis set superposition error and dispersion-corrected DFT-D methods and are thus usually parametrized only for triple-C and larger basis sets. Nevertheless, some smaller basis sets could also perform well. Among many combinations tested, we obtained excellent results with the DZVP-DFT basis and newly parametrized D3 dispersion correction. The accuracy of interaction energies and geometries is close to significantly more expensive calculations.
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
—
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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