ctrl.in.toml

[ctrl]
     print_level =               1
     xc =                        "x3lyp"
     basis_path =                "basis-set-pool/STO-3G"
     basis_type =                "spheric"
     auxbas_path =               "basis-set-pool/def2-SVP-JKFIT"
     eri_type =                  "ri-v"
     even_tempered_basis =       false
     etb_start_atom_number =     1
     etb_beta =                  2.0
     auxbas_type =               "spheric"
     auxbasis_response =         true
     initial_guess =             "vsap"
     chkfile =                   "none"
     charge =                    0.0
     spin =                      1.0
     spin_polarization =         false
     pruning =                   "nwchem"
     radial_grid_method =        "treutler"
     external_grids =            "none"
     mixer =                     "diis"
     num_max_diis =              8
     start_diis_cycle =          1
     mix_param =                 0.8
     max_scf_cycle =             100
     scf_acc_rho =               1.0e-5
     scf_acc_eev =               1.0e-5
     scf_acc_etot =              1.0e-8
     num_threads =               4

[geom]
     name = "NH3, example"
     unit = "angstrom"
     position = [
             "N  -2.1988391019      1.8973746268      0.0000000000",
             "H  -1.1788391019      1.8973746268      0.0000000000",
             "H  -2.5388353987      1.0925460144     -0.5263586446",
             "H  -2.5388400276      2.7556271745     -0.4338224694"
     ]