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KMID : 1059520190630010024
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Journal of the Korean Chemical Society
2019 Volume.63 No. 1 p.24 ~ p.28
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Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory
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Park Han-Sol
Kim Ye-Il
Sim Eun-Ji
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Abstract
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In this work, we discuss where the failure of Kohn-Sham Density Functional Theory (DFT) occurs in weak interactions. We have adopted density-corrected density functional calculations and dispersion correction separately to find out whether the failure is due to density-driven error or functional error. The results of Benzene·Ar complex, one of the most common examples of van der Waals interactions, show that DFT calculations of van der Waals interaction suffer from functional error, rather than density-driven error. In addition, errors in DFT calculations of the S22 dataset, which contains small to relatively large (30 atoms) complexes with non-covalent interactions, are governed by functional errors.
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KEYWORD
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Density functional theory, Error in semilocal density functionals, Non-covalent binding energy
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