Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

Since the original fitting of Grimme's DFT-D3 damping parameters, the number and quality of benchmark interaction energies has increased significantly. Here, conventional benchmark sets, which focus on minimum-orientation radial curves at the expense of angular diversity, are augmented by new databases such as side chain-side chain interactions (SSI), which are composed of interactions gleaned from crystal data and contain no such minima-focused bias. Moreover, some existing databases such as S22×5 are extended to shorter intermolecular separations. This improved DFT-D3 training set provides a balanced description of distances, covers the entire range of interaction types, and at 1526 data points is far larger…

• AU
  Auburn University
• AC
  American Chemical Society Petroleum Research Fund
• DO
  Division of Chemistry

  Awards: CHE-1351978, CHE-1300497