PySCF Quantum Chemistry
SkillDev toolsPySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Use PySCF Quantum Chemistry in Claude, ChatGPT or Ahel Desktop
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Details
Instructions available. Your AI can read the instructions. Execution depends on the setup they require.
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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
- 113
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
pyscf-quantum-chemistry- Source
- github.com/a5c-ai/babysitter