Babysitter pyscf-interface
PySCF quantum chemistry interface for classical electronic structure calculations
install
source · Clone the upstream repo
git clone https://github.com/a5c-ai/babysitter
Claude Code · Install into ~/.claude/skills/
T=$(mktemp -d) && git clone --depth=1 https://github.com/a5c-ai/babysitter "$T" && mkdir -p ~/.claude/skills && cp -r "$T/library/specializations/domains/science/quantum-computing/skills/pyscf-interface" ~/.claude/skills/a5c-ai-babysitter-pyscf-interface && rm -rf "$T"
manifest:
library/specializations/domains/science/quantum-computing/skills/pyscf-interface/SKILL.mdsource content
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