energy
-7.875240 Ha
reference
-7.862500 Ha
error vs ref
-1.27e-02 Ha
wall time
1078.699 s
Convergence
Manifest
{
"schema_version": "1.0",
"run_id": "20260504T001224Z-a16683",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-05-04T00:12:24.722773Z",
"completed_at": "2026-05-04T00:30:23.458960Z",
"status": "completed",
"backend": "gpu_fp64",
"target_string": "nvidia:fp64",
"seed": 42,
"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": [
0.030471707975443137,
-0.10399841062404956,
0.07504511958064573,
0.0940564716391214,
-0.19510351886538366,
-0.13021795068623182,
0.012784040316728537,
-0.03162425923435822,
-0.0016801157504288797,
-0.08530439275735802,
0.08793979748628286,
0.07777919354289484,
0.006603069756121605,
0.11272412069680329,
0.046750934225204564,
-0.08592924628832382,
0.036875078408249884,
-0.0958882600828999,
0.08784503013072725,
-0.00499259109862529,
-0.018486236354526057,
-0.06809295444039414,
0.12225413386740303,
-0.015452948206880215,
-0.042832782216310726,
-0.03521335504882296,
0.05323091855533488,
0.036544406436407835,
0.04127326115959884,
0.043082100300788274,
0.21416476008704613,
-0.04064150163846156,
-0.051224272907153735,
-0.08137727282478778,
0.06159794225754957,
0.11289722927208917,
-0.011394745765487508,
-0.0840156476962528,
-0.08244812156912396,
0.06505927878247011,
0.07432541712034423,
0.0543154268305195,
-0.06655097072886944,
0.02321613230667198,
0.011668580914072822,
0.021868859672901295,
0.087142877794819,
0.022359554877468227,
0.0678913563071895,
0.006757906948889146,
0.028911939868998416,
0.06312882258385404,
-0.14571558198556664,
-0.031967121635730136,
-0.04703726542927955,
-0.0638877848243342,
-0.027514225122668375,
0.1494941311234396,
-0.08658311156932433,
0.09682783545914808,
-0.16828697716158048,
-0.03348850299857749,
0.01627530651050056,
0.05862223313592782,
0.0711226579792855,
0.07933472351999253,
-0.03487250722484376,
-0.04623517926645672,
0.08579758812571539,
-0.01913043248816149,
-0.1275686323337922,
-0.11332872140034807,
-0.09194522860016113,
0.049716074405376405,
0.014242573607056525,
0.06904853540677683,
-0.04272526463365343,
0.015853969107671423,
0.06255903939673367,
-0.030934653972023843,
0.04567752375574115,
-0.06619259410666513,
-0.03630538465650718,
-0.03817378939983291,
-0.11958396455890397,
0.048697248078558186,
-0.04694023402027239,
0.001249411872768743,
0.048074665890590895,
0.04465311760299441,
0.06653851089727862,
-0.009848548450942362
]
},
"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": -7.875239637981099,
"iterations": 1500,
"parameters": [
0.01180701366178369,
-0.004050911156749293,
-0.008381199666367417,
0.01621970847914787,
-0.00016706100219539364,
0.01692468125720152,
0.0756878185582038,
3.0221433234176276,
0.0033121476120226674,
0.008491913958946488,
0.005493594040340846,
0.01723449928518741,
-0.013242069136967089,
-0.03992585312887309,
0.04388044402149345,
3.107697981080376,
0.0223087663164253,
-0.019056020287516975,
0.001143972560657477,
-0.012582157019231648,
0.007124023469390975,
0.03742063217905616,
-0.039764122130787574,
0.15438908758364872,
0.019208303001590248,
-0.02140671147026406,
0.19684852696475424,
-0.7484880160554448,
0.2559870599607812,
-0.38422109500944146,
-0.4129117888256651,
0.15172040068418227,
0.05250164222423678,
0.7684546313781881,
0.7121485155381503,
0.8800361397025774,
0.7846297874523586,
0.26386301040959653,
-0.687238751949706,
1.05057642424824,
-0.17945548764768593,
-0.4150835474106862,
-0.24641998082355404,
-0.12063280669591726,
0.6577927222496917,
0.24786952674556734,
-0.15988951358130177,
0.09883321384632339,
0.07611550430376882,
-0.36241648863777143,
-0.034519457819879903,
0.3119316065982414,
0.09848131581122425,
-0.05272987585363349,
0.2938422353040723,
0.7983407790446552,
0.20582478608241592,
0.21971006252272637,
0.14135349376866835,
0.14180554637771509,
0.04707657346211515,
-0.15201456518611425,
0.5864636141137375,
0.5569227548265694,
0.9321987759906396,
0.6765502995615722,
-1.333070125960181,
0.9497437555161087,
0.2430315616172919,
0.35631132981908475,
-0.6096289102952659,
0.002074065733862448,
0.05865062033490008,
-0.28885846915124325,
0.19412087764776603,
0.2627740526960291,
1.4225945283523538,
-0.8553857104562039,
-0.21665472545516679,
0.008404127965666901,
-0.055600026394765814,
-0.1767494193950221,
0.4382118266833201,
-0.2122261444862544,
0.03971969944570424,
0.007303763845972439,
-0.14958778753695368,
0.15992987157849986,
0.819916404542748,
0.045772370705335554,
2.2022933737604355,
0.4667902947984145
],
"wall_time_seconds": 1078.699234306,
"converged": false,
"reference_energy": -7.8625,
"error_vs_reference_hartree": -0.012739637981098895,
"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"
}