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20260727T220147Z-e33f76
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
-7.875859 Ha
reference
-7.882164 Ha
error vs ref
+6.31e-03 Ha
wall time
1079.644 s
Convergence
Manifest
{
"schema_version": "1.0",
"run_id": "20260727T220147Z-e33f76",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-07-27T22:01:47.474647Z",
"completed_at": "2026-07-27T22:19:47.149121Z",
"status": "completed",
"backend": "gpu_fp64",
"target_string": "nvidia:fp64",
"seed": 46,
"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": [
-0.050291589993601,
0.12178904370877544,
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0.07301833239723954,
-0.11693055169964495,
-0.14294668995364465,
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-0.04477925338627081,
0.008807514133629572,
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0.02359319351312329,
0.17183123458837835,
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0.07939331904940256,
0.01929904508441615,
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0.00113045600591031,
0.05451847518345231,
0.08381458406280173,
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0.050605216921376844,
0.1931875281924413,
0.11748664053289244,
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0.09682113878577242,
-0.043659481699898785,
-0.012445609996449766,
-0.033182548504305305,
0.03088831174727835,
0.16945373501819516,
-0.09800968370331468,
0.0859048770322654,
0.007704478379890536,
0.08138510066456547,
0.08504165308623277,
-0.010754371780997763,
0.06741893698847981,
0.12283266917372758,
-0.11167197757885068,
0.13017136573260915,
0.033770638801419985,
0.15399083662301868,
-0.20651909367397336,
-0.003579453746859561,
-0.04836304337792412,
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-0.19292541689343667,
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-0.027411427966805353,
-0.11382483367960378,
-0.09185898881798601,
0.07711188856974556,
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0.1022488943297679,
0.21474104167672242,
0.0005534819338464573,
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0.05121908456009956,
0.030211027625679315,
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0.13969310520701822,
0.03087045069334496,
0.014497462857818697,
0.0768875238291823,
0.0609514027508403,
0.05817243694136459,
-0.013686962208121118,
-0.032669904203903824,
-0.18637772603792654
]
},
"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": -7.875858914152053,
"iterations": 1500,
"parameters": [
0.00040485974902154686,
-0.03710759404852203,
-0.01226782694923074,
-0.015640514967844573,
-0.04193597534584845,
0.006562016376134537,
0.031177271420638985,
2.9887587311477932,
0.016128600029082278,
-0.018961960522573294,
0.00005556044142060088,
-0.020046876965949312,
-0.01032684285994087,
-0.014573706882731827,
-0.03872982180703639,
3.1820990390868023,
0.03534996802624671,
-0.0041676121954660195,
-0.0275579517532779,
-0.11962488051957794,
0.0026612394967411366,
0.05956999840419573,
-0.03864528503598225,
0.00006466846168883206,
-0.029220423030976616,
-0.00036958897678177234,
0.1985031333420363,
-0.3720907700632145,
0.21380087707489714,
-0.3526051187764832,
0.45155552930355375,
0.052388484109350215,
0.6152124707583105,
0.14574426720738495,
0.05124916074777052,
0.8382940821053662,
-0.19719315763654194,
0.23090922492482427,
0.6182283388425747,
0.6810575847738343,
-0.4892289567112859,
0.7534217384346353,
0.018688991961634916,
0.34238569338025854,
1.1253581731318387,
0.8894801921169645,
0.317399492934995,
0.07518434686635517,
0.09837222978194295,
0.048177225617896544,
-0.07100331423701059,
0.10844266111051767,
-0.0106015684188813,
0.02442794317739249,
-0.04331456770213904,
0.07265197667561915,
-0.03920998885805409,
-0.019349613817596215,
0.011320020580580743,
-0.0672801949516134,
0.20422230679440057,
0.3016724942328698,
0.3092705271147165,
0.3808851234795081,
0.5349202441782069,
-0.4990955992892862,
-0.3757704344774538,
0.7520803825510481,
0.6021403773237943,
0.6020784041049081,
-0.5477047169038528,
0.3968206076400529,
-0.0005331212114655013,
-0.0031444953787727378,
-0.12283031751246946,
0.5338463576113567,
1.02974329497941,
-0.5671884653080084,
0.2772626696422535,
0.024831643405799173,
0.04995217877068452,
-0.026187073493755354,
0.09529583812846085,
-0.06844444340389806,
0.6491908402736528,
-0.05473292115956327,
0.7604445658607003,
0.11392403506565163,
0.7070408849378228,
0.13506224239980824,
-0.0723318977104687,
-0.1105757428483358
],
"wall_time_seconds": 1079.6439217690004,
"converged": false,
"reference_energy": -7.882164,
"error_vs_reference_hartree": 0.006305085847947645,
"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"
}