# Ce3+ levels in orbitals optimized for the closed-shell Ce4+ reference.
molecule:
  symmetry: false
  charge: 4
  so: true
  atoms:
    - [Ce, 0.0, 0.0, 0.0]

basis:
  Ce: [file, Ce_expt_so_with_gh.dat]
ecp:
  Ce: [file, Ce_expt_so_with_gh.dat]

scf:
  omp_num_threads: 1
  spin: singlet
  type: rhf
  conv_tol: 1.0e-12

mppt:
  prefix: Ce
  output_hdf5: ce.h5
  downstream_nocc: 14
  cipsixx:
    enabled: true
    initial_space: cas
    max_selected: 12
    batch_size: 12
    max_iterations: 1
    n_roots: 12
    multi_state: true
    selection_growth: topk
    selection_metric: coefficient
    state_weighting: legacy-taum
    cas_orbitals: [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25]
    core_orbitals: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
    frozen_orbitals: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]
    cas_alpha_electrons: 1
    cas_beta_electrons: 0
    omp_num_threads: 1
  diagpt:
    enabled: true
    integral_space: full
    omp_num_threads: 1
  heffso:
    enabled: true
    nvectw: 24
    residual_tolerance: 1.0e-5
    initial_vector_tolerance: 1.0e-5
    omp_num_threads: 1