Babysitter pyscf-quantum-chemistry
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
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 "$T/library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry" ~/.claude/skills/a5c-ai-babysitter-pyscf-quantum-chemistry && rm -rf "$T"
manifest:
library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry/SKILL.mdsource content
PySCF Quantum Chemistry
Purpose
Provides expert guidance on PySCF quantum chemistry calculations, including post-Hartree-Fock methods and multireference approaches.
Capabilities
- Hartree-Fock and post-HF methods
- Coupled cluster (CCSD, CCSD(T))
- CASSCF/CASPT2 multireference
- Periodic boundary conditions
- Relativistic corrections
- DMRG integration
Usage Guidelines
- System Setup: Define molecular geometry and basis set
- Mean-Field: Run Hartree-Fock calculations
- Correlation: Apply post-HF methods for correlation
- Multireference: Use CASSCF for strongly correlated systems
- Advanced: Include relativistic effects when needed
Tools/Libraries
- PySCF
- Block2
- libcint