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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]

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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