5.48.1. extras.dispersion.get_Edisp¶
- eminus.extras.dispersion.get_Edisp(scf, version='d3bj', atm=True, xc=None)[source]¶
Calculate the DFT-D3 dispersion correction energy.
Reference: J. Chem. Phys. 132, 154104.
- Parameters:
scf – SCF object.
- Keyword Arguments:
version – Damping function, can be one of “d3bj”, “d3bjm”, “d3zero”, “d3zerom”, “d3op”.
atm – Whether to use three-body dispersion energies.
xc – Overwrite the functional keyword if the automatic detection does not work.
- Returns:
Dispersion correction energy.