Effect of the damping function in dispersion corrected density functional theory

  title={Effect of the damping function in dispersion corrected density functional theory},
  author={Stefan Grimme and Stephan Ehrlich and Lars Goerigk},
  journal={Journal of Computational Chemistry},
It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results. For 12 different functionals, a standard “zero‐damping” formula and rational damping to finite values for small interatomic distances according to Becke and Johnson (BJ‐damping) has been tested. The same (DFT‐D3) scheme for the computation of the dispersion coefficients is used. The BJ‐damping requires one fit… 

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