pyscf-interface

PySCF quantum chemistry interface for classical electronic structure calculations

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Best use case

pyscf-interface is best used when you need a repeatable AI agent workflow instead of a one-off prompt.

PySCF quantum chemistry interface for classical electronic structure calculations

Teams using pyscf-interface 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

$curl -o ~/.claude/skills/pyscf-interface/SKILL.md --create-dirs "https://raw.githubusercontent.com/a5c-ai/babysitter/main/library/specializations/domains/science/quantum-computing/skills/pyscf-interface/SKILL.md"

Manual Installation

Download SKILL.md from GitHub
Place it in .claude/skills/pyscf-interface/SKILL.md inside your project
Restart your AI agent — it will auto-discover the skill

How pyscf-interface Compares

Feature / Agent	pyscf-interface	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 interface for classical electronic structure calculations

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 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