Entry benzene_ccpvdz_JW_ADAPT_v4_casscf_tapered__sha256_6a02a889695ff913 | 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 typeadapt

Ansatz reps (HEA)1

TaperingZ2 symmetry — 3 symmetries removed

Qubits (original)12

Qubits (tapered)9

Num parameters11

Circuit depth100

2Q gates154

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-230.7775977664 Ha

|VQE − CASCI| gap9.539715e-3 Ha

CCSD(T) correlation-8.738077e-1 Ha

Optimizer / Run Config

AlgorithmADAPT-VQE (COBYLA inner)

Multistart runs1

Max iterations500

Total func evals976

Num parameters11

Backenddefault.qubit

Provenance / Reproducibility

Entry IDbenzene_ccpvdz_JW_ADAPT_v4_casscf_tapered__sha256_6a02a889695ff913

Schema version4.0.0

Created (UTC)2026-07-16T09:49:20.903532+00:00

SHA-256 hash6a02a889695ff91375177bfe1f5385d9fa4bea31155be55d6b8ca2198f3f8607

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 adapt \

--reps 1 \

--orbital-opt casscf \

--multistart 1 \

--max-iter 500 \

--out-dir releases/v4/db

View raw JSON on GitHub