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pyscf-quantum-chemistry

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PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods

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How to use this skill

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Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry/SKILL.md

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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