Chapter 6 - A Comprehensive Overview of the DFT-D3 London-Dispersion Correction

Abstract

Herein, Grimme's popular DFT-D3 approach for the treatment of London-dispersion interactions is reviewed. Based on a molecular geometry as the only input, DFT-D3 provides corrections to the molecular total energy, energy gradient and frequencies that are added to the results obtained with nearly any conventional density-functional theory approximation and also some other common mean-field approaches. The main advantage of DFT-D3 is its computational efficiency and robustness across the periodic table, which makes this approach particularly valuable for the treatment of large systems. DFT-D3 has been published in three variations, which are all discussed herein. Extensions that allow the treatment of three-body dispersion effects, as well as the treatment of periodic systems, are also reviewed. This chapter concludes with a brief overview of DFT-D3's performance for noncovalent interaction energies, thermochemistry and geometry optimizations. This overview may serve as a guideline for readers that intend to use DFT-D3 in the future.