---
name: pyscf-interface-7fe7fc7ecab9
description: PySCF quantum chemistry interface for classical electronic structure calculations
allowed-tools:
  - Bash
  - Read
  - Write
  - Edit
  - Glob
  - Grep
metadata:
  specialization: quantum-computing
  domain: science
  category: quantum-chemistry
  phase: 6
graph:
  domains: [domain:quantum-computing]
  specializations: [specialization:quantum-computing]
  skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis]
  workflows: [workflow:experiment-design]
  roles: [role:computational-scientist, role:research-scientist]
---

# 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


---
Source attribution: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/quantum-computing/skills/pyscf-interface/SKILL.md
License: MIT
License information: https://opensource.org/license/mit
Original upstream instructions; downloaded from Mega AI Hub.

## Upstream license notice

# MIT License

Copyright (c) 2025 A5C AI

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.



# Mega AI Hub resource metadata

Creator / publisher: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/quantum-computing/skills/pyscf-interface/SKILL.md
Attribution basis: Source repository record

Fields of work: Data & Analytics, Development & Engineering, Education & Research, Product Management
Roles: Data Scientist, ML / AI Engineer, Product Manager, Researcher, Technical Product Manager
Specialties: Specialty not specified
Tools: Ase, Openfermion Pyscf, Pyscf, Rdkit, Qiskit Nature
Country applicability: Country not specified
Classification basis: Source catalog labels
Instruction SHA-256: bfbd14d8582c34a48ef77843d72c1904f77873523d2561c70d058b5aede445af