Title: Accurate DFT-D3 Calculations in a Small Basis Set
Abstract: Calculations of interaction energies of noncovalent 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-ζ 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.
Publication Year: 2017
Publication Date: 2017-07-17
Language: en
Type: article
Indexed In: ['crossref', 'pubmed']
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Cited By Count: 86
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