ReddRadar
Agent skill
pyscf-interface
PySCF quantum chemistry interface for classical electronic structure calculations
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/quantum-computing/skills/pyscf-interface
Metadata
Additional technical details for this skill
- phase
- 6
- domain
- science
- category
- quantum-chemistry
- specialization
- quantum-computing
SKILL.md
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
- 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
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