Entry N2_ccpvdz_JW_ADAPT_v4_casscf_tapered__sha256_850d9d253b878943 | QEncode

VQE Gap

8.8306e-3 Ha

CASCI ref

-109.089958 Ha

Qubits (tapered)

CCSD(T) corr.

-3.248e-1 Ha

Molecule / Problem

NameN2

Basis setcc-pvdz

GeometryN 0.0 0.0 0.0; N 0.0 0.0 1.097

Charge0

Spin0

Active electrons6

Active orbitals6

Orbital optimizationCASSCF

Encoding / Circuit

Qubit mappingjordan-wigner

Ansatz typeadapt

Ansatz reps (HEA)1

TaperingZ2 symmetry — 4 symmetries removed

Qubits (original)12

Qubits (tapered)8

Num parameters25

Circuit depth378

2Q gates350

Energy Results

HF energy-108.9542224390 Ha

MP2 energy-109.2646107945 Ha

CCSD energy-109.2671492732 Ha

CCSD(T) energy-109.2790637689 Ha

CASSCF energy-109.0899581524 Ha

CASCI ground state-109.0899581524 Ha

VQE best energy-109.0811275418 Ha

|VQE − CASCI| gap8.830611e-3 Ha

CCSD(T) correlation-3.248413e-1 Ha

Optimizer / Run Config

AlgorithmADAPT-VQE (COBYLA inner)

Multistart runs1

Max iterations500

Total func evals4,851

Num parameters25

Backenddefault.qubit

Provenance / Reproducibility

Entry IDN2_ccpvdz_JW_ADAPT_v4_casscf_tapered__sha256_850d9d253b878943

Schema version4.0.0

Created (UTC)2026-07-16T09:40:53.185747+00:00

SHA-256 hash850d9d253b878943b7e2bf2c207d3e9e4c6402ca58eb34af55094e72fd0d7f6e

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 N2 \

--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