Simple DFT-D3: Library first implementation of the D3 dispersion correction

Abstract

The simulation of chemical reactions or processes provides a fundamental approach to understanding chemistry. The application of Kohn-Sham density functional theory (KSDFT) (Kohn & Sham, 1965) has become an indispensable tool for computational modeling. However, semilocal KS-DFT often fails to accurately describe long-range correlation effects, such as dispersion interactions, in many exchange-correlation functionals (Stefan Grimme et al., 2016). Additive dispersion corrections, like the D3 (S. Grimme et al., 2010) or D4 (Caldeweyher et al., 2019 methods, effectively account for these effects.