molssi-qca

Overview

MolSSI Quantum Chemistry Archive (QCArchive) is a comprehensive repository for quantum chemistry calculations and benchmark datasets. Developed by MolSSI, it provides standardized molecular calculations.

When to Use This Skill

Use this skill when you need to:

1. Access benchmark datasets - S22, S66, and other standard benchmarks
2. Query quantum chemistry calculations - HF, DFT, MP2, CCSD(T) results
3. Compare methods - Performance across computational methods
4. Get molecular geometries - Optimized structures
5. Access wavefunction data - Full wavefunction information
6. Use qcportal client - Python API access

Data Types

• Quantum chemistry calculations
• Benchmark datasets (S22, S66, etc.)
• Molecular geometries and energies
• Method comparison data
• Wavefunction and property data

Key Properties

• Total energies (HF, DFT, MP2, CCSD(T))
• Optimized geometries
• Interaction energies
• Dipole moments
• HOMO-LUMO gaps

Access Methods

• Web interface: Browse datasets and records
• API: QCArchive REST API
• Python: qcportal client library

Example Queries

from qcportal import PortalClient

client = PortalClient()
ds = client.get_dataset('S22')
records = ds.get_records(method='B3LYP')

Resources

• Website: https://qcarchive.molssi.org