Entry benzene_ccpvdz_JW_HEA_v4_casscf_tapered__sha256_6c49b2e94f84aa30 | QEncode

Molecule / Problem

Namebenzene

Basis setcc-pvdz

GeometryC 1.3960 0.0000 0.0000; C 0.6980 1.2087 0.0000; C -0.6980 1.2087 0.0000; C -1.3960 0.0000 0.0000; C -0.6980 -1.2087 0.0000; C 0.6980 -1.2087 0.0000; H 2.4850 0.0000 0.0000; H 1.2425 2.1520 0.0000; H -1.2425 2.1520 0.0000; H -2.4850 0.0000 0.0000; H -1.2425 -2.1520 0.0000; H 1.2425 -2.1520 0.0000

Charge0

Spin0

Active electrons6

Active orbitals6

Orbital optimizationCASSCF

Encoding / Circuit

Qubit mappingjordan-wigner

Ansatz typehea

Ansatz reps (HEA)10

TaperingZ2 symmetry — 3 symmetries removed

Qubits (original)12

Qubits (tapered)9

Num parameters99

Circuit depth38

2Q gates80

Energy Results

HF energy-230.7218210541 Ha

MP2 energy-231.5209511757 Ha

CCSD energy-231.5593074056 Ha

CCSD(T) energy-231.5956287864 Ha

CASSCF energy-230.7871374810 Ha

CASCI ground state-230.7871374810 Ha

VQE best energy-230.7783965446 Ha

|VQE − CASCI| gap8.740936e-3 Ha

CCSD(T) correlation-8.738077e-1 Ha

Optimizer / Run Config

AlgorithmL-BFGS-B

Multistart runs1

Max iterations500

Total func evals103,679

Num parameters99

Backenddefault.qubit

Provenance / Reproducibility

Entry IDbenzene_ccpvdz_JW_HEA_v4_casscf_tapered__sha256_6c49b2e94f84aa30

Schema version4.0.0

Created (UTC)2026-07-15T13:52:09.772675+00:00

SHA-256 hash6c49b2e94f84aa30709d5dcee1b61eb5f1ca86c64ff6b164ce67d5b2d589bd60

Python3.11.15

PySCF2.6.2

PennyLane0.45.0

OpenFermion1.6.1

NumPy2.2.6

SciPy1.13.1

Reproduce this result

# Clone repo and install pinned environment

git clone https://github.com/qencode-benchmark/qencode-benchmark

cd qencode-benchmark

pip install -r requirements-v4.txt

# Run this entry

python scripts/generate_entry_v4.py \

--molecule benzene \

--mapping jordan_wigner \

--ansatz-type hea \

--reps 10 \

--orbital-opt casscf \

--multistart 1 \

--max-iter 500 \

--out-dir releases/v4/db

View raw JSON on GitHub