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  • Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions

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    Accepted Manuscript (AM)
    Author(s)
    Claudot, Julien
    Kim, Won June
    Dixit, Anant
    Kim, Hyungjun
    Gould, Tim
    Rocca, Dario
    Lebegue, Sebastien
    Griffith University Author(s)
    Gould, Tim J.
    Year published
    2018
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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 ...
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    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 Title
    Journal of Chemical Physics
    Volume
    148
    DOI
    https://doi.org/10.1063/1.5018818
    Copyright Statement
    © 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.
    Subject
    Physical sciences
    Chemical sciences
    Physical chemistry not elsewhere classified
    Engineering
    Publication URI
    http://hdl.handle.net/10072/380366
    Collection
    • Journal articles

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