Benchmark assessment of the accuracy of several van der Waals density functionals
Name
VV10-test.pdf
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227.98 KB
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Adobe PDF
Checksum (MD5)
24dd5ef73fe5128d7eced865171a9758
Author(s)
Vydrov, Oleg A.
Van Voorhis, Troy
Date Issued
April 2012
Journal
Journal of Chemical Theory and Computation
Publisher
American Chemical Society
Citation
Vydrov, Oleg A., and Troy Van Voorhis. “Benchmark Assessment of the Accuracy of Several Van Der Waals Density Functionals.” Journal of Chemical Theory and Computation 8.6 (2012): 1929–1934. CrossRef. Web. © 2012 American Chemical Society.
Version
Final published version
Abstract
The nonlocal correlation functional VV10, developed recently in our group, describes the whole range of dispersion interactions in a seamless and general fashion using only the electron density as input. The VV10 functional has a simple analytic form that can be adjusted for pairing with the exchange functional of choice. In this paper, we use several benchmark data sets of weakly interacting molecular complexes to test the accuracy of two VV10 variants, differing in their treatment of the exchange component. For the sake of comparison, several other density functionals suitable for noncovalent interactions were also tested against the same benchmarks. We find that the “default’’ version of VV10 with semilocal exchange gives very accurate geometries and binding energies for most van der Waals complexes but systematically overbinds hydrogen-bonded complexes. The alternative variant of VV10 with long-range corrected hybrid exchange performs exceptionally well for all types of weak bonding sampled in this study, including hydrogen bonds.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1021/ct300081y
