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pyscf-interface

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PySCF quantum chemistry interface for classical electronic structure calculations

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Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/quantum-computing/skills/pyscf-interface/SKILL.md

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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