Tag: DFT-D3


A standalone Python version of Grimme’s DFT-D3 dispersion correction with zero and Becke-Johnson damping. This python version will give D3 energies identical to other implementations in electronic structure codes,  but these can also be decomposed into interatomic or intermolecular terms. If separate molecules are recognized, based on interatomic connectivity, then the intramolecular terms can also be ignored.  The pyDFTD3 code was largely written for Gaussian formatted input and output files, and should be able to parse the functional from these and apply the appropriate damping parameters automatically. Otherwise they can be specified manually from the command line.

[Zenodo] [GitHub]