5.49.1. 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.