pyscfad.scf.ghf.GHF.init_guess_by_huckel#

GHF.init_guess_by_huckel(mol=None)[source]#

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

Returns:

Density matrix, 2D ndarray