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20260727T212606Z-25451b
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
-7.756153 Ha
reference
-7.882164 Ha
error vs ref
+1.26e-01 Ha
wall time
1068.914 s
Convergence
Manifest
{
"schema_version": "1.0",
"run_id": "20260727T212606Z-25451b",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-07-27T21:26:06.145768Z",
"completed_at": "2026-07-27T21:43:55.091051Z",
"status": "completed",
"backend": "gpu_fp64",
"target_string": "nvidia:fp64",
"seed": 44,
"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": [
0.14459627328942798,
0.010230513964028179,
0.03267527777640876,
0.1136462394642464,
0.0824243935767969,
0.057895651044483826,
-0.03791705837207303,
-0.10188735508398639,
0.037616889619326806,
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0.08272348654990747,
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0.026772526284116013,
0.07091804748044624,
0.017752011628136492,
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0.026232899967310326,
0.0357001704721309,
0.08242873759764426,
0.0722034422659204,
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0.06057131279533329,
-0.16976786020842596,
0.07772288109823668,
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0.14433399342491568,
-0.006448288782689198,
-0.030187914508096506,
0.028141310317720332,
-0.009394490048932266,
-0.06259090209943582,
0.024985754536975244,
0.21368298339300693,
0.09196307357367628,
0.04379057336192282,
0.02572842061504668,
0.07977890697790292,
0.06240881317831657,
-0.08567355971305934,
0.05070579757016108,
0.005223792148973362,
0.17158566820432467,
-0.021107603284996324,
0.12517617977519638,
-0.11556848411709156,
0.03129126749262291,
-0.07114407717623863,
-0.08773788065405666,
0.078532272478865,
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-0.01381096183332893,
-0.07019839861971033,
0.03959208675416462,
0.027761867086459155,
-0.2164781087673153,
0.07012876668716293,
-0.06093881964267575,
0.20078042559187229,
0.08842422623131227,
0.09566515018847627,
-0.23525533092408057,
0.1753712794966784,
0.006708310924506603,
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0.033223357603025604,
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-0.029251659629470007,
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0.0642837966698953,
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-0.05298651471801137,
0.06092533496496614,
-0.07017816425682831,
0.04960965649559546,
-0.14025355779361648,
-0.06759957523318395,
0.05348999556059621,
0.14759085901813077
]
},
"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": -7.756152811124204,
"iterations": 1500,
"parameters": [
-0.04008169571088583,
-0.06916356950557831,
-0.0026323983144208325,
2.812306143548762,
0.00969709214219235,
-0.44575965939079376,
-0.010796140770801347,
-0.3006603048306312,
0.08880262284706607,
0.03586091308961798,
-0.2464956201882109,
0.23106473348136172,
0.029076573772265118,
0.0002472489269602144,
-0.008609321636080865,
3.2089468616355172,
-0.10413305504269814,
-0.047317283034814056,
0.093298006111547,
0.0480356207812777,
-0.11688231083319656,
-0.21775749178291162,
0.08027437934872869,
0.23867554678887995,
0.036076544850692706,
-0.027672986659718016,
-0.02272846808296985,
1.343404511094509,
-0.8703651483819056,
-0.15594041726940708,
0.7709772695182091,
0.04633203164477377,
0.5376129322461386,
0.4499539593245095,
-0.21728775003651002,
1.9290307076106419,
0.366986660463258,
0.3328286796131908,
-0.5650931345021402,
0.1665831567395903,
0.2266945257245605,
0.16063776823368756,
0.032474217147965584,
-0.12056087562045015,
0.17769129108291354,
1.6089430736577004,
0.30771299469443136,
0.001891841624361817,
0.028992474712908157,
-0.004286372067255119,
0.00510850438867413,
1.4409127838517486,
0.05321553014238364,
0.014518665691449915,
0.013957408355755162,
0.6169231791065748,
-0.10205355868515342,
-0.022186483442910482,
-0.07404624906105536,
-0.13383300747700977,
-0.08152062937377343,
0.5148913994626689,
-0.06218436893185051,
-0.17167152889080894,
0.26517083833698785,
0.06530596265487867,
-0.06895446544245214,
1.7103188308437092,
0.4323145061370875,
-0.04644791814136276,
0.02805550279374979,
1.1795556214097342,
-0.6916320458414286,
-0.441885536280586,
-0.11816460227940748,
0.9536178067976424,
-0.15183769135216155,
1.6139844214700185,
0.38492389533027654,
0.04290899355770761,
0.16120290042717955,
-0.3072792411535344,
0.39038245952642314,
-0.10625227137799631,
-0.5460901867398025,
-0.07855411116768654,
0.11766160029253148,
0.031796387279855974,
0.45644183658117576,
0.04326899453262376,
-0.04888311406476724,
1.0526277656716128
],
"wall_time_seconds": 1068.91409635,
"converged": false,
"reference_energy": -7.882164,
"error_vs_reference_hartree": 0.126011188875796,
"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"
}