Gaussian Process-Based Refinement of Dispersion Corrections.

@inproceedings{Proppe2019GaussianPR,
  title={Gaussian Process-Based Refinement of Dispersion Corrections.},
  author={Jonny Proppe and Stefan Gugler and Markus Reiher},
  year={2019}
}
We employ Gaussian process (GP) regression to adjust for systematic errors in D3-type dispersion corrections introducing the associated, statistically improved model D3-GP. We generated a data set containing interaction energies for 1,248 molecular dimers, which resemble the dispersion-dominated systems contained in the S66 data set. Our systems do not only represent equilibrium structures, but also dimers with various relative orientations and conformations at both shorter and longer distances… CONTINUE READING
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