energy
-7.756153 Ha
reference
-7.862500 Ha
error vs ref
+1.06e-01 Ha
wall time
1813.773 s
Convergence
Manifest
{
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"run_id": "20260503T234210Z-ced963",
"project_name": "cudaq-molecular-simulation-blueprint",
"project_version": "0.1.0",
"created_at": "2026-05-03T23:42:10.711965Z",
"completed_at": "2026-05-04T00:12:24.518596Z",
"status": "completed",
"backend": "cpu",
"target_string": "qpp-cpu",
"seed": 44,
"molecule": {
"name": "lih",
"geometry": [
[
"Li",
[
0.0,
0.0,
0.0
]
],
[
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0.0,
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]
],
"basis": "sto-3g",
"charge": 0,
"multiplicity": 1,
"active_electrons": 2,
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},
"optimizer": {
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"max_iterations": 1500,
"tolerance": 1e-6,
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"qubit_count": 12,
"parameter_count": 92,
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"git_sha": null
},
"result": {
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"iterations": 1500,
"parameters": [
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"wall_time_seconds": 1813.7727236460005,
"converged": false,
"reference_energy": -7.8625,
"error_vs_reference_hartree": 0.10634718887517725,
"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": {
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"basis": "sto-3g",
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"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": [
{
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"name": "NVIDIA RTX PRO 6000 Blackwell Server Edition",
"uuid": "GPU-4345a4d8-091c-cac7-8ad3-856b99476ca1"
}
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