swMATH ID: 33441
Software Authors: J. L. C. Sainz
Description: libdftd3: A python wrapper for DFT-D3. This is a repackaged version of the dftd3-lib program by S. Grimme and his coworkers, that allows the use of dispersion in pyscf geometry optimizations or single point calculations. The repo include some examples on how to use it coupled with pyscf.
Homepage: https://github.com/cuanto/libdftd3
Source Code:  https://github.com/cuanto/libdftd3
Dependencies: Python; DFT-D3
Related Software: adcc; VeloxChem; molsturm; OpenFermion; PyFLOSIC; OpenQEMIST; SciPy; NumPy; CPPE; PyBerny; QSoME; TBLIS; PyMBE; PyQMC; SCFInitialGuess; QISKit; Python; PySCF
Cited in: 0 Publications