PySCF Interface

SkillDev tools

PySCF quantum chemistry interface for classical electronic structure calculations

Instructions available. Your AI can read the instructions. Execution depends on the setup they require.

Account requirements not reviewed. Check the skill instructions before use; ahel provides instructions and does not run this skill.

Add ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.

Then ask your AI: use the PySCF Interface skill

What this skill tells your AI

The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/quantum-computing/skills/pyscf-interface/SKILL.md and read by ahel’s review.

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

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

Tools/Libraries

PySCF
OpenFermion-PySCF
Qiskit Nature
ASE
RDKit

Signals

GitHub stars: 2k
Forks: 112
Last commit: Sep 2026

Advanced

Item type: skill
Key: pyscf-interface
Source: github.com/a5c-ai/babysitter

github.com/a5c-ai/babysitter