pyscf-quantum-chemistry
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Best use case
pyscf-quantum-chemistry is best used when you need a repeatable AI agent workflow instead of a one-off prompt.
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Teams using pyscf-quantum-chemistry should expect a more consistent output, faster repeated execution, less prompt rewriting.
When to use this skill
- You want a reusable workflow that can be run more than once with consistent structure.
When not to use this skill
- You only need a quick one-off answer and do not need a reusable workflow.
- You cannot install or maintain the underlying files, dependencies, or repository context.
Installation
Claude Code / Cursor / Codex
Manual Installation
- Download SKILL.md from GitHub
- Place it in
.claude/skills/pyscf-quantum-chemistry/SKILL.mdinside your project - Restart your AI agent — it will auto-discover the skill
How pyscf-quantum-chemistry Compares
| Feature / Agent | pyscf-quantum-chemistry | Standard Approach |
|---|---|---|
| Platform Support | Not specified | Limited / Varies |
| Context Awareness | High | Baseline |
| Installation Complexity | Unknown | N/A |
Frequently Asked Questions
What does this skill do?
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Where can I find the source code?
You can find the source code on GitHub using the link provided at the top of the page.
SKILL.md Source
# 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
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