\(\textrm{H}_2\) についての入力ファイルの例#

{
  "target_molecule": {
      "geometry": {
        "atoms":  ["H", "H"],
        "coordinates": [
          [0, 0, 0], [0, 0, 0.7]
        ],
        "geometry_format": "CARTESIAN"
      },
      "basis": "sto-3g",
      "charge": 0,
      "multiplicity": 1,
      "sz_number": 0,
      "num_excited_states": 1,
      "density_fitting": false
  },
  "output_chemical_properties": [
      {
        "dipole_moment": {
          "parameters": [{"state": 0}]
        }
      },
      {
        "transition_dipole_moment": {
          "parameters": [{"state_pair": [0, 1]}]
        }
      },
      {
        "gradient": {
          "dx": 1e-6,
          "parameters": [{"state": 0}],
          "type": "HAMILTONIAN_NUMERICAL"
        }
      },
      {
        "hessian": {
          "dx": 1e-6,
          "parameters": [{"state": 0}]
        }
      }
  ],
  "solver": {
    "type": "SSVQE"
  },
  "mapping": {
    "type": "JORDAN_WIGNER"
  },
  "cost_function": {
    "type": "SIMPLE",
    "SSVQE_weights": [1, 4],
    "s2_number_weight": 4.0,
    "sz_number_weight": 4.0
  },
  "ansatz": {
    "type": "SYMMETRY_PRESERVING",
    "is_state_real": true,
    "reference_state": "RHF",
    "use_random_initial_guess": true,
    "randomness_variance": 0.75,
    "randomness_type": "GAUSSIAN",
    "depth": 4
  },
  "optimizer": {
    "type": "BFGS",
    "ftol": 1e-06,
    "gtol": 1e-06,
    "max_iter": 100000,
    "max_fev": 100000,
    "max_run": 100000
  },
  "post_hf_methods": [
    {"type": "CASCI"}
  ]
}