Statistical Analysis of Semiclassical Dispersion Corrections.

@article{Weymuth2018StatisticalAO,
  title={Statistical Analysis of Semiclassical Dispersion Corrections.},
  author={Thomas Weymuth and Jonny Proppe and Markus Reiher},
  journal={Journal of chemical theory and computation},
  year={2018},
  volume={14 5},
  pages={
          2480-2494
        }
}
  • Thomas Weymuth, Jonny Proppe, Markus Reiher
  • Published in
    Journal of chemical theory…
    2018
  • Chemistry, Medicine, Physics
  • Semiclassical dispersion corrections developed by Grimme and co-workers have become indispensable in applications of Kohn-Sham density functional theory. A deeper understanding of the underlying parametrization might be crucial for well-founded further improvements of this successful approach. To this end, we present an in-depth assessment of the fit parameters present in semiclassical (D3-type) dispersion corrections by means of a statistically rigorous analysis. We find that the choice of the… CONTINUE READING

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