Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions
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Kim, Won June
Dixit, Anant
Kim, Hyungjun
Gould, Tim
Rocca, Dario
Lebegue, Sebastien
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Abstract
Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor et al.’s “blind” test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many-body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.
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Journal of Chemical Physics
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148
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© 2018 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in 148, 064112 (2018) and may be found at https://aip.scitation.org/doi/abs/10.1063/1.5018818.
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Physical sciences
Chemical sciences
Physical chemistry not elsewhere classified
Engineering