[thresh_scf] type: Threshold doc: Threshold on the convergence of the Hartree Fock energy interface: ezfio,provider,ocaml default: 1.e-10 [n_it_scf_max] type: Strictly_positive_int doc: Maximum number of SCF iterations interface: ezfio,provider,ocaml default: 200 [level_shift] type: Positive_float doc: Energy shift on the virtual MOs to improve SCF convergence interface: ezfio,provider,ocaml default: 0.5 [mo_guess_type] type: MO_guess doc: Initial MO guess. Can be [ Huckel | HCore ] interface: ezfio,provider,ocaml default: Huckel [energy] type: double precision doc: Calculated HF energy interface: ezfio [no_oa_or_av_opt] type: logical doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure interface: ezfio,provider,ocaml default: False