pyscf-quantum-chemistry

# PySCF Quantum Chemistry ## Purpose Provides expert guidance on PySCF quantum chemistry calculations, including post-Hartree-Fock methods and multireference approaches. ## Capabilities - Hartree-Fock and post-HF methods - Coupled cluster (CCSD, CCSD(T)) - CASSCF/CASPT2 multireference - Periodic boundary conditions - Relativistic corrections - DMRG integration ## Usage Guidelines 1. **System Setup**: Define molecular geometry and basis set 2. **Mean-Field**: Run Hartree-Fock calculations 3. **Correlation**: Apply post-HF methods for correlation 4. **Multireference**: Use CASSCF for strongly correlated systems 5. **Advanced**: Include relativistic effects when needed ## Tools/Libraries - PySCF - Block2 - libcint