PySCF Quantum Chemistry
SkillDev toolsPySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Instructions available. Your AI can read the instructions. Execution depends on the setup they require.
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Add ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.
Then ask your AI: use the PySCF Quantum Chemistry skill
What this skill tells your AI
The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry/SKILL.md and read by ahel’s review.
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
Signals
- GitHub stars
- 2k
- Forks
- 112
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
pyscf-quantum-chemistry- Source
- github.com/a5c-ai/babysitter