pyscfad.scf.ghf.GHF.init_guess_by_mod_huckel

GHF.init_guess_by_mod_huckel(mol=None)

Generate initial guess density matrix from a Huckel calculation based on occupancy averaged atomic RHF calculations, doi:10.1021/acs.jctc.8b01089

In contrast to init_guess_by_huckel, this routine employs the updated GWH rule from doi:10.1021/ja00480a005 to form the guess.

Returns:

Density matrix, 2D ndarray