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
- System Setup: Define molecular geometry and basis set
- Mean-Field: Run Hartree-Fock calculations
- Correlation: Apply post-HF methods for correlation
- Multireference: Use CASSCF for strongly correlated systems
- Advanced: Include relativistic effects when needed
Tools/Libraries
- PySCF
- Block2
- libcint