5.18.4. orbitals.SCDM

eminus.orbitals.SCDM(scf, write_cubes=False)

Generate SCDM orbitals and optionally save them as CUBE files.

Reference: J. Chem. Theory Comput. 11, 1463.

Parameters:

scf – SCF object.

Keyword Arguments:

write_cubes – Write orbitals to CUBE files.

Returns:

Real-space SCDM orbitals.