energy
-7.756153 Ha
reference
-7.862500 Ha
error vs ref
+1.06e-01 Ha
wall time
1087.976 s
Convergence
Manifest
{
"schema_version": "1.0",
"run_id": "20260504T004837Z-3b4c34",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-05-04T00:48:37.157987Z",
"completed_at": "2026-05-04T01:06:45.169871Z",
"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,
-0.051195950954885154,
0.08272348654990747,
0.021125444805077526,
-0.07452943516631282,
0.026772526284116013,
0.07091804748044624,
0.017752011628136492,
-0.07825690979470794,
0.026232899967310326,
0.0357001704721309,
0.08242873759764426,
0.0722034422659204,
-0.09082575129676726,
-0.0497771356202959,
0.06057131279533329,
-0.16976786020842596,
0.07772288109823668,
-0.08394498883349977,
-0.042177564388443334,
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,
-0.09831428006151513,
-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,
-0.13003327469693654,
0.033223357603025604,
0.12986952624944872,
-0.15423138619238047,
0.10691512188841282,
-0.029418779076212632,
-0.05310421138750543,
-0.03899196598172066,
-0.07861305125732093,
0.021933300414694587,
0.026718747345164717,
0.10407786232958904,
0.1391122156978565,
-0.029251659629470007,
0.10738755335889277,
-0.11147424236014954,
0.0642837966698953,
-0.10519619429311695,
-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-5.15.0-130-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-4345a4d8-091c-cac7-8ad3-856b99476ca1",
"driver_version": "580.159.03",
"cuda_version": "13.0",
"memory_total_mib": 97887
}
],
"git_sha": null
},
"result": {
"energy": -7.756152811125988,
"iterations": 1500,
"parameters": [
-0.04008169659694622,
-0.06916356955789978,
-0.002632398351720666,
2.8123061433719267,
0.00969709183354672,
-0.4457596596983163,
-0.010796140814756139,
-0.3006603043925322,
0.08880262278250152,
0.035860912765650566,
-0.246495620482981,
0.231064733607757,
0.02907657437540342,
0.00024724810279430924,
-0.008609322107052293,
3.2089468613282963,
-0.10413305533848,
-0.04731728337041031,
0.09329800591920012,
0.048035620810876624,
-0.11688231035352259,
-0.21775749093430335,
0.08027437987370802,
0.2386755467509278,
0.03607654564422902,
-0.027672986611717666,
-0.022728467546592385,
1.3434045113721895,
-0.8703651480413945,
-0.1559404167300052,
0.7709772700948032,
0.04633203207273277,
0.5376129320207085,
0.4499539595969397,
-0.21728775026312988,
1.9290307078662325,
0.36698666013585507,
0.3328286788925191,
-0.5650931343638694,
0.16658315674084753,
0.22669452580165395,
0.1606377683203476,
0.0324742176510123,
-0.12056087481301855,
0.17769129101825196,
1.6089430737408337,
0.3077129943540626,
0.0018918414609844449,
0.02899247456972611,
-0.004286372265434562,
0.005108504153594472,
1.4409127839212377,
0.0532155305960082,
0.014518665382859631,
0.013957408047307069,
0.616923179560822,
-0.10205355844774132,
-0.022186483663482977,
-0.07404624928347876,
-0.1338330073713588,
-0.08152062937403637,
0.514891399961965,
-0.062184368080536005,
-0.17167152929703497,
0.26517083846998574,
0.06530596363518211,
-0.06895446498261551,
1.7103188311532789,
0.43231450569210617,
-0.04644791815691122,
0.028055502595110984,
1.1795556212215452,
-0.6916320463091677,
-0.44188553619989335,
-0.11816460215297658,
0.9536178058003281,
-0.15183769068230973,
1.6139844218157007,
0.3849238954119765,
0.04290899365307486,
0.16120290088229783,
-0.3072792412401856,
0.39038245887069756,
-0.10625227195262506,
-0.5460901867763044,
-0.07855411129743353,
0.11766160019306257,
0.03179638780134195,
0.456441836851346,
0.04326899365275297,
-0.04888311373110175,
1.0526277652057
],
"wall_time_seconds": 1087.9763706640006,
"converged": false,
"reference_energy": -7.8625,
"error_vs_reference_hartree": 0.10634718887401196,
"chemical_accuracy_reached": false
},
"error": null,
"notes": {
"experiment": "lih_vqe",
"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)",
"energy_hartree": -7.8625,
"note": "(2 active electrons, 5 active orbitals); freeze 1s of Li."
}
}
}
System info
{
"cpu_count": 16,
"cudaq_version": "0.14.2",
"git_sha": null,
"gpus": [
{
"cuda_version": "13.0",
"driver_version": "580.159.03",
"memory_total_mib": 97887,
"name": "NVIDIA RTX PRO 6000 Blackwell Server Edition",
"uuid": "GPU-4345a4d8-091c-cac7-8ad3-856b99476ca1"
}
],
"machine": "x86_64",
"platform": "Linux-5.15.0-130-generic-x86_64-with-glibc2.35",
"processor": "x86_64",
"python_version": "3.11.0rc1"
}