# Pyscf Quantum Chemistry

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

- Skill: `a5c-ai/pyscf-quantum-chemistry` (Agent Skill)
- Install (CLI): `npx skillmds@latest add a5c-ai/pyscf-quantum-chemistry`
- Raw SKILL.md: https://api.skillmd.com/api/skills/a5c-ai/pyscf-quantum-chemistry/raw
- Safety review: pending (external: skill-scanner PASS, skillspector PASS)
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Coding & Dev Tools
- Author: a5c-ai (https://skillmd.com/u/a5c-ai)
- Updated: 2026-09-09
- Page: https://skillmd.com/skills/a5c-ai/pyscf-quantum-chemistry

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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