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20260727T214355Z-5e0095
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
-7.871354 Ha
reference
-7.882164 Ha
error vs ref
+1.08e-02 Ha
wall time
1071.834 s
Convergence
Manifest
{
"schema_version": "1.0",
"run_id": "20260727T214355Z-5e0095",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-07-27T21:43:55.279838Z",
"completed_at": "2026-07-27T22:01:47.148418Z",
"status": "completed",
"backend": "gpu_fp64",
"target_string": "nvidia:fp64",
"seed": 45,
"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": [
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0.01352900264295451,
0.08439025938066932,
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0.053166803805067255,
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-0.1814695158349754,
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-0.032940051377301056,
0.07642497477368985,
0.04573568296436881,
0.18520485049746785,
0.12095203061265694,
-0.18608381600900276,
0.052614934993167606,
0.09791397255497322,
0.022617851431312175,
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0.03691442984604848,
0.11522075824411404,
0.06444012065893891,
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0.07886499471348857,
0.0006736332678541623,
0.09901417093192606,
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0.019335931947397873,
-0.0072280763297309,
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0.0874847942627538,
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0.1438122951379939,
0.017812835467568514,
0.00009850497646059338,
-0.016203789360813983
]
},
"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": -7.871353700617559,
"iterations": 1500,
"parameters": [
0.0062845820309649905,
0.00024361364123241238,
-0.016301065721403822,
0.01595533240319547,
-0.07200773924616466,
-0.0616973397021434,
0.012563208408068448,
3.073704030069778,
-0.04750051228492849,
-0.01258690575310269,
-0.007454911187145873,
0.017111580451871243,
0.028106733530447646,
0.07274942742594541,
0.11596223122448748,
-3.049321470027153,
0.04155779612030068,
-0.03244298213110271,
-0.028287573573164585,
0.5916577760006111,
0.014153911246557639,
0.06079858622194291,
-0.1268326775738656,
0.2127608928879879,
-0.024345680632513977,
-0.024045163022728445,
0.1043933351110049,
-0.6210012806164588,
-0.04208850668292832,
-0.06370144767384067,
0.32882506845618836,
0.27011038572713647,
0.15842690744007495,
0.12805288539588192,
0.15411339334024132,
0.9489409196745424,
0.058361292689218136,
-0.17959912352878604,
0.1885675600659374,
0.4977610455148319,
-0.12314578419912603,
0.09021911116236127,
-0.018682811236611845,
0.8429569303671559,
-0.09573654174096971,
-0.07780662933763922,
0.03913452215745659,
0.6042460657121163,
-0.2513491699958756,
-0.5873555433860702,
1.0091053619196346,
0.5790242888291212,
0.03308616873874842,
-0.025053002389649685,
0.1754562307991232,
0.6928093720895743,
0.46475755191727114,
0.191575178792305,
0.203364717688958,
-0.1305462988475771,
-0.09961087487108253,
-0.659983964260089,
-0.5557613059916378,
0.5709586528841432,
0.578151167408969,
-1.0955324460004843,
0.33936043527588083,
0.6345224728006987,
0.6099168484113455,
-0.3747689590071343,
-0.3443303946860482,
1.462309205595428,
-0.372876819360865,
0.1252495216603196,
-0.0877152576702563,
1.5704210431740506,
0.9597835466073551,
0.7810842896765378,
0.5837143012534304,
0.16076117359212894,
0.3573593167412438,
0.4688054052369367,
0.9943381940700242,
-0.22675763504982413,
1.0000144215415205,
0.553036102171412,
-0.09306702511737532,
0.0981415762078248,
-0.14076971539328645,
0.12395597080800944,
0.37442136904404644,
-0.18861337308256365
],
"wall_time_seconds": 1071.8343532499998,
"converged": false,
"reference_energy": -7.882164,
"error_vs_reference_hartree": 0.010810299382441713,
"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"
}