version: "1.0.1" name: pyscf-quantum-chemistry description: PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods allowed-tools:
- Bash
- Read
- Write
- Edit
- Glob
- Grep
metadata: specialization: physics domain: science category: quantum-mechanics phase: 6 graph: domains: [domain:physics] skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis] workflows: [workflow:experiment-design, workflow:peer-review-cycle] roles: [role:computational-scientist, role:research-engineer]
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
- 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