期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 8, 页码 3575-3585出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00365
关键词
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资金
- Czech Science Foundation [P208/16-11321Y]
- Research Project RVO of the Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences [61388963]
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.
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