Post HF results¶

In this section, you can see the results of the simulator and the PySCF calculations.

Post HF Methods
Post HF Log
Evaluated Properties

They will be explained below.

Post HF methods¶

This section gives the following PySCF results

MP2: PySCF MP2 results.
CISD: Results of the PySCF CISD calculations.
CCSD: PySCF’s CCSD calculation results
CASCI: CASCI results for PySCF
CASSCF: PySCF’s CASSCF calculation results
FCI: PySCF’s FCI calculation results

Output example¶

"post_hf_method": {
  "type": "CASCI",
  "excited_state_type": "STATE_AVERAGED"
}

Post HF log¶

Print the log of the Post Hartree Fock calculation run by PySCF.

elapsed_time: Post Hartree Fock calculation time in seconds.
optimized_orbital: Optimized molecular orbital in CASSCF.

Output example¶

"post_hf_log": {
  "elapsed_time": 0.018832715000000277,
  "optimized_orbital": [
    {
      "mo_energy": [
         -0.5954972513211284,
         0.7144441932583552
       ],
      "mo_coeff": [
         [
           0.5445586947820809,
           1.2620659398031695
         ],
         [
           0.5445586947820809,
           -1.2620659398031695
         ]
      ],
      "molecular_orbital_data":{
        "data": "[Molden Format]..."
        "format": "MOLDEN",
       }
       state: 0
    },
    ...
  ]
}

Evaluated properties¶

See “Evaluated properties” in “Quantum device results” section.