basis: ccpvdz model_file: null dump_fields: [e_base, e_tot, dm_eig, conv, l_e_delta] verbose: 1 mol_args: incore_anyway: True scf_args: conv_tol: 1e-8 conv_check: false #penalty_terms: # - type: coulomb # required_labels: dm # strength: 1 # random: true
