Volume 4 Supplement 1

7th German Conference on Chemoinformatics: 25 CIC-Workshop

Open Access

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions

  • Waldemar Hujo1 and
  • Stefan Grimme1
Journal of Cheminformatics20124(Suppl 1):P56

DOI: 10.1186/1758-2946-4-S1-P56

Published: 1 May 2012

The accuracy of non-local van der Waals density functional [1] is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database. Five (hybrid)GGA functionals are augmented by the non-local (NL) part of the VV10 functional. The widely used atom-pair wise dispersion correction DFT-D3 [2] is considered for comparison. The addition of the NL dispersion energy definitely improves the results of all tested short-range functionals. Based on little empiricism and basic physical insight, DFT-NL can be recommended as robust electronic structure method.

For more detailed insight into non-covalent bonding, potential energy curves [3] for five complexes with weak to medium strong hydrogen bonds have been computed with dispersion corrected DFT methods VV10, DFT-D3 and vdW-DF2 [4]. All dispersion corrected methods perform reasonably well for these hydrogen bonds. For the fluorinated complexes, the VV10 method gives remarkably good results. The vdW-DF2 method yields good interaction energies similar to the other methods, but fails to provide accurate equilibrium separations. For large-scale applications we can recommend DFT-D3 based structure optimizations with subsequent checking of interaction energies by single-point VV10 computations.

Authors’ Affiliations

Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn


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© Hujo and Grimme; licensee BioMed Central Ltd. 2012

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.