Pyscf Interface

---
name: pyscf-interface
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