pyscfad.scf.hf_lite.get_homo_lumo_energy#

pyscfad.scf.hf_lite.get_homo_lumo_energy(mf, mo_energy=None, mo_coeff=None)[source]#

Get HOMO and LUMO energies.

Parameters:

  • mf (SCF)

  • mo_energy (ArrayLike | None)

  • mo_coeff (ArrayLike | None)

Return type:

tuple[float, float]