Accurate description of van der Waals complexes by density functional theory including empirical corrections

  title={Accurate description of van der Waals complexes by density functional theory including empirical corrections},
  author={Stefan Grimme},
  journal={Journal of Computational Chemistry},
  • S. Grimme
  • Published 1 September 2004
  • Chemistry
  • Journal of Computational Chemistry
An empirical method to account for van der Waals interactions in practical calculations with the density functional theory (termed DFT‐D) is tested for a wide variety of molecular complexes. As in previous schemes, the dispersive energy is described by damped interatomic potentials of the form C6R−6. The use of pure, gradient‐corrected density functionals (BLYP and PBE), together with the resolution‐of‐the‐identity (RI) approximation for the Coulomb operator, allows very efficient computations… 
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