pyscf-interface

# PySCF Interface ## Purpose Provides expert guidance on PySCF quantum chemistry calculations for generating molecular data needed in quantum computing applications. ## Capabilities - Hartree-Fock calculations - Coupled cluster (CCSD) calculations - Active space selection - Molecular orbital visualization - Integral computation - Basis set management - Geometry optimization - Property calculations ## Usage Guidelines 1. **Molecule Definition**: Specify molecular geometry and charge/multiplicity 2. **Basis Selection**: Choose appropriate basis set for accuracy requirements 3. **Method Execution**: Run HF, CCSD, or other methods for reference energies 4. **Integral Export**: Extract one and two-electron integrals for quantum algorithms 5. **Active Space**: Identify chemically relevant orbitals for reduced calculations ## Tools/Libraries - PySCF - OpenFermion-PySCF - Qiskit Nature - ASE - RDKit