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

Daniel G A Smith; Lori A Burns; Konrad Patkowski; C David Sherrill

doi:10.1021/acs.jpclett.6b00780

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

J Phys Chem Lett. 2016 Jun 16;7(12):2197-203. doi: 10.1021/acs.jpclett.6b00780. Epub 2016 May 27.

Authors

Daniel G A Smith¹, Lori A Burns², Konrad Patkowski¹, C David Sherrill³

Affiliations

¹ Department of Chemistry and Biochemistry, Auburn University , Auburn, Alabama 36849, United States.
² Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
³ Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.

PMID: 27203625
DOI: 10.1021/acs.jpclett.6b00780

Abstract

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 than the original training set of 130. The results are validated against a new collection of 6773 data points and demonstrate that the effect of refitting the damping parameters ranges from no change in accuracy (LC-ωPBE-D3) to an almost 2-fold decrease in average error (PBE-D3).