# Pyscf Interface

> PySCF quantum chemistry interface for classical electronic structure calculations

- Skill: `a5c-ai/pyscf-interface` (Agent Skill)
- Install (CLI): `npx skillmds@latest add a5c-ai/pyscf-interface`
- Raw SKILL.md: https://api.skillmd.com/api/skills/a5c-ai/pyscf-interface/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-interface

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# PySCF Interface

## Purpose

Provides expert guidance on PySCF quantum chemistry calculations for generating molecular data needed in quantum computing applications.

## Capabilities

- Hartree-Fock calculations
- Coupled cluster (CCSD) calculations
- Active space selection
- Molecular orbital visualization
- Integral computation
- Basis set management
- Geometry optimization
- Property calculations

## Usage Guidelines

1. **Molecule Definition**: Specify molecular geometry and charge/multiplicity
2. **Basis Selection**: Choose appropriate basis set for accuracy requirements
3. **Method Execution**: Run HF, CCSD, or other methods for reference energies
4. **Integral Export**: Extract one and two-electron integrals for quantum algorithms
5. **Active Space**: Identify chemically relevant orbitals for reduced calculations

## Tools/Libraries

- PySCF
- OpenFermion-PySCF
- Qiskit Nature
- ASE
- RDKit