Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

01 February 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


van der Waals
Density Functional Theory


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