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20260727T210820Z-7d813c
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
-7.876328 Ha
reference
-7.882164 Ha
error vs ref
+5.84e-03 Ha
wall time
1064.998 s
Convergence
Manifest
{
"schema_version": "1.0",
"run_id": "20260727T210820Z-7d813c",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-07-27T21:08:20.879109Z",
"completed_at": "2026-07-27T21:26:05.907117Z",
"status": "completed",
"backend": "gpu_fp64",
"target_string": "nvidia:fp64",
"seed": 43,
"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": [
0.024422950667176008,
0.06781783200788559,
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0.09716229819862016,
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0.036621519240744776,
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0.09817201418926419,
0.00701150307541132,
0.0009275074296206387,
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0.05553036855587887,
0.03962925672466116,
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0.002597090732105973,
0.0337871250147097,
0.04409739109346426,
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0.08427645820080418,
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0.14013156674932134,
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0.04712898953909814,
0.06258407046445028,
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0.06405816830656459,
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-0.27617636462653844,
0.040665112414077234,
0.15500158095421232,
-0.06886655550322025
]
},
"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": -7.876328326841407,
"iterations": 1500,
"parameters": [
0.00037613642904717583,
0.0010136410952121826,
0.011355047610082878,
-0.0009930083261656783,
-0.00824221457208228,
-0.026503596494216016,
-0.01914609147800766,
3.184420650887487,
-0.009346278041495086,
0.004791950737849608,
-0.004669075613664021,
0.0932444779035696,
-0.027892207024889235,
-0.012121019963802722,
-0.01400860422025684,
3.1521169347783813,
0.008447994676071503,
-0.005536001900847925,
-0.009751566411608606,
-0.10222846184769761,
-0.012243593599319032,
0.007712015643493834,
-0.037012011963100805,
0.39036515048543213,
0.007465270434891274,
0.021103368379184386,
0.21315365583763912,
0.26918966470814343,
-0.0560272068562607,
-0.25645680493425616,
0.09936476474128461,
0.09896241115101426,
-0.5432691746067866,
-0.022100913769175338,
0.12855267340705603,
0.20099418599740929,
-0.41358457765534856,
-0.5270346395726652,
-0.43094219468041184,
0.9580965160797922,
-0.0015396137297607356,
0.03461542582294111,
-0.5357469118922429,
-0.02961039739174378,
0.6104076454897663,
0.587741021528823,
-0.5490467652730954,
0.1278560758600891,
0.05383588735388476,
0.34846591560347767,
-0.21748976489993185,
0.47577625316869143,
0.4064288913829718,
0.035873565846059996,
0.011401751779903524,
0.012296135919034345,
0.357071453956248,
-0.030955675604545686,
0.2307494268635724,
0.19767057860131837,
0.25632476123535824,
-1.336081963100763,
0.12923949095600804,
-0.09987733320333379,
-0.09611524565501195,
0.10974606694686496,
-0.15696551270218975,
1.3931668866002676,
-0.14881977736633395,
0.6567295276778919,
-0.20464102246235016,
0.32408624864784613,
-0.06268940596734665,
-0.2531022468678666,
0.1033676396931949,
0.23613911182588668,
-0.1501774291016653,
0.8652682897932247,
-0.14071575813773537,
0.0015980184900799615,
-0.3220659390007434,
0.14046659467869113,
-0.5451663704342485,
-0.11873137335043561,
0.903486367183814,
0.12697714867428353,
-0.31277104049534804,
0.02432785653264153,
0.5993900477250937,
0.010184246895238346,
1.669157079535034,
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],
"wall_time_seconds": 1064.998017596,
"converged": false,
"reference_energy": -7.882164,
"error_vs_reference_hartree": 0.005835673158593124,
"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"
}