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.