Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

@article{Grimme2006SemiempiricalGD,
  title={Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction},
  author={Stefan Grimme},
  journal={Journal of Computational Chemistry},
  year={2006},
  volume={27}
}
  • S. Grimme
  • Published 2006
  • Computer Science, Mathematics, Medicine
  • Journal of Computational Chemistry
A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's power‐series ansatz from 1997 and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6. A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several… Expand
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