DFT-D3 standalone python program


A Python standalone version of Grimme DFT-D3 dispersion corrections. The energies are identical to implementations in electronic structure codes. Developed to analyze interatomic and intermolecular dispersion energies within the D3-scheme: if two molecules are recognized based on the interatomic connectivity then it is possible to ignore intramolecular terms.

pyDFTD3 is freely available (CC-BY license) from GitHub

dispersion correction DFT-D3 gaussian python