Reimplementation of D3 dispersion correction#
This pages describe the usage and functionality of s-dftd3 reimplementation of the D3 dispersion correction. The s-dftd3 project aims to provide a user-friendly and uniform interface to the D3 dispersion model and for the calculation of DFT-D3 dispersion corrections.
- Installation
- Comparison
- API
- Fortran API
- C API
- Python API
- ASE Support
- QCSchema Support
- PySCF Support
DFTD3Dispersion
energy()
grad()
- Library interface
- QCSchema support
- ASE support
- PySCF support
- Literature