Hartree-Fock results

The results of the PySCF Hartree-Fock calculation are output as follows

• energy: energy of Hartree-Fock (a.u.)

• mo_energy: energy of molecular orbitals (a.u.)

• mo_coeff: coefficients of the basis function for each molecular orbital (inner list: coefficients of the basis function for each molecular orbital, outer list: molecular orbitals).

• k_points: Positions of k-point for each molecular orbital. (Only with a periodic boundary condition)

• molecular_orbital_data: When molecular_orbital_format is specified in the input, the molecular orbitals are output in the specified format.

• evaluated_properties: molecular properties evaluated in Hartree-Fock level (only energy, gradient, hessian)

• elapsed_time: calculation time (in seconds).

Output example

"hf_result": {
  "energy": -1.1173828133065755,
  "mo_energy": [
    -0.5954972513211284,
    0.7144441932583552
  ],
  "mo_coeff": [
    [
      0.5445586947820809,
      1.2620659398031695
    ],
    [
      0.5445586947820809,
      -1.2620659398031695
    ]
  ],
  "molecular_orbital_data": {
    "format": "MOLDEN",
    "data": "[Molden Format]..."
    },
  "evaluated_properties": [
   {
     "energy": {
       "values": [
         {
           "energy": -1.1173828133065755,
           "state": 0,
           "sample_std": 0.0
         }
       ],
       "metadata": {
         "elapsed_time": 0.0001864239999997963,
         "success": true
       }
     }
   }
  ],
  "elapsed_time": 0.050194051999999933
}