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 15},
  pages={1787-99}
}
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 C(6) x 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… CONTINUE READING
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