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20260727T205040Z-751168
LIH · nvidia:fp64 · 12 qubits · 92 parameters · ansatz: legacy_full
The UCCSD circuit was dimensioned from full-molecule metadata rather than the active space, so it carries more qubits and parameters than the Hamiltonian requires. This reproduces the v0.1 configuration.
energy
-7.875240 Ha
reference
-7.882164 Ha
error vs ref
+6.92e-03 Ha
wall time
1058.825 s
Convergence
Manifest
{
"schema_version": "1.0",
"run_id": "20260727T205040Z-751168",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-07-27T20:50:41.715345Z",
"completed_at": "2026-07-27T21:08:20.603352Z",
"status": "completed",
"backend": "gpu_fp64",
"target_string": "nvidia:fp64",
"seed": 42,
"molecule": {
"name": "lih",
"geometry": [
[
"Li",
[
0.0,
0.0,
0.0
]
],
[
"H",
[
0.0,
0.0,
1.5957
]
]
],
"basis": "sto-3g",
"charge": 0,
"multiplicity": 1,
"active_electrons": 2,
"active_orbitals": 5
},
"optimizer": {
"name": "cobyla",
"max_iterations": 1500,
"tolerance": 1e-6,
"initial_parameters": [
0.030471707975443137,
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0.07504511958064573,
0.0940564716391214,
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0.05323091855533488,
0.036544406436407835,
0.04127326115959884,
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0.21416476008704613,
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0.06159794225754957,
0.11289722927208917,
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-0.0840156476962528,
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0.06505927878247011,
0.07432541712034423,
0.0543154268305195,
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0.02321613230667198,
0.011668580914072822,
0.021868859672901295,
0.087142877794819,
0.022359554877468227,
0.0678913563071895,
0.006757906948889146,
0.028911939868998416,
0.06312882258385404,
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0.1494941311234396,
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0.09682783545914808,
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0.05862223313592782,
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0.048697248078558186,
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0.001249411872768743,
0.048074665890590895,
0.04465311760299441,
0.06653851089727862,
-0.009848548450942362
]
},
"qubit_count": 12,
"parameter_count": 92,
"system_info": {
"python_version": "3.11.0rc1",
"platform": "Linux-5.15.0-185-generic-x86_64-with-glibc2.35",
"machine": "x86_64",
"processor": "x86_64",
"cpu_count": 16,
"cudaq_version": "0.14.2",
"gpus": [
{
"name": "NVIDIA RTX PRO 6000 Blackwell Server Edition",
"uuid": "GPU-dd54cb85-dcf0-0652-df41-7ab1531732d8",
"driver_version": "580.173.02",
"cuda_version": "13.0",
"memory_total_mib": 97887
}
],
"git_sha": null
},
"result": {
"energy": -7.8752396379785,
"iterations": 1500,
"parameters": [
0.011807013787660001,
-0.004050911115555069,
-0.008381199787286435,
0.016219708707707815,
-0.00016706096855324294,
0.01692468117488318,
0.07568781897760458,
3.022143323424438,
0.0033121475096872304,
0.008491914201597082,
0.0054935942109399305,
0.017234499172654332,
-0.013242068925434546,
-0.039925852965297076,
0.04388044393832777,
3.1076979809369387,
0.022308766577289994,
-0.019056020504124624,
0.001143972624856009,
-0.012582156916084091,
0.007124023510871419,
0.037420632290125835,
-0.03976412192407879,
0.15438908800369888,
0.019208303045287378,
-0.021406711223133385,
0.19684852703973182,
-0.7484880160065204,
0.25598705990348153,
-0.38422109523225706,
-0.4129117884668101,
0.1517204014800203,
0.052501642122228555,
0.7684546315821073,
0.7121485156906856,
0.8800361394242724,
0.7846297871625236,
0.26386301017457836,
-0.687238751647569,
1.0505764241628592,
-0.17945548766453426,
-0.41508354715885054,
-0.24641998103031343,
-0.12063280690391928,
0.6577927223705667,
0.2478695269229427,
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0.09883321387509683,
0.07611550395007484,
-0.3624164888424969,
-0.034519457966824076,
0.311931606688536,
0.09848131621444736,
-0.05272987584584642,
0.29384223506409096,
0.7983407784274138,
0.20582478620741698,
0.2197100623917748,
0.14135349376544137,
0.14180554618290492,
0.04707657350720064,
-0.15201456494253954,
0.5864636146797045,
0.556922754429303,
0.9321987760111525,
0.6765502991713666,
-1.3330701260490745,
0.9497437554469181,
0.24303156145277,
0.3563113301683963,
-0.6096289098452139,
0.0020740655916378654,
0.05865062014296391,
-0.2888584690533795,
0.19412087790333843,
0.26277405268176685,
1.4225945288084496,
-0.8553857106504249,
-0.216654725406227,
0.00840412793765925,
-0.05560002691977324,
-0.1767494198877251,
0.43821182675607795,
-0.21222614529579542,
0.039719699723522114,
0.007303763916135652,
-0.14958778810006737,
0.15992987193374705,
0.8199164043084988,
0.045772370625928836,
2.2022933737216017,
0.46679029457662086
],
"wall_time_seconds": 1058.825268217,
"converged": false,
"reference_energy": -7.882164,
"error_vs_reference_hartree": 0.006924362021500485,
"chemical_accuracy_reached": false
},
"error": null,
"notes": {
"experiment": "lih_vqe",
"experiment_variant": "lih_active_hamiltonian_legacy_full_ansatz_v01",
"hamiltonian_terms": 276,
"n_electrons": 4,
"n_orbitals": 6,
"bond_distance_angstrom": 1.5957,
"reference": {
"molecule": "lih",
"basis": "sto-3g",
"bond_distance_angstrom": 1.5957,
"method": "CASCI(2e,5o) (pyscf 2026-05-04)",
"energy_hartree": -7.882164,
"note": "(2 active electrons, 5 active orbitals); freeze 1s of Li. Computed via pyscf.mcscf.CASCI(mf, 5, 2) on the RHF reference. Gap to full FCI at this geometry is only 0.227 mHa, so the active space captures essentially all of the FCI correlation."
},
"ansatz_name": "uccsd",
"ansatz_mode": "legacy_full",
"ansatz_electron_count": 4,
"ansatz_orbital_count": 6,
"ansatz_qubit_count": 12,
"ansatz_parameter_count": 92,
"chemistry_reported_electron_count": 4,
"chemistry_reported_orbital_count": 6,
"active_electron_count": 2,
"active_orbital_count": 5
}
}
System info
{
"cpu_count": 16,
"cudaq_version": "0.14.2",
"git_sha": null,
"gpus": [
{
"cuda_version": "13.0",
"driver_version": "580.173.02",
"memory_total_mib": 97887,
"name": "NVIDIA RTX PRO 6000 Blackwell Server Edition",
"uuid": "GPU-dd54cb85-dcf0-0652-df41-7ab1531732d8"
}
],
"machine": "x86_64",
"platform": "Linux-5.15.0-185-generic-x86_64-with-glibc2.35",
"processor": "x86_64",
"python_version": "3.11.0rc1"
}