pyscf-quantum-chemistry
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Profile →npx skills add a5c-ai/babysitter --skill pyscf-quantum-chemistry --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
# 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 1. **System Setup**: Define molecular geometry and basis set 2. **Mean-Field**: Run Hartree-Fock calculations 3. **Correlation**: Apply post-HF methods for correlation 4. **Multireference**: Use CASSCF for strongly correlated systems 5. **Advanced**: Include relativistic effects when needed ## Tools/Libraries - PySCF - Block2 - libcint
- Purpose
- Capabilities
- Usage Guidelines
- Tools/Libraries
What does the pyscf-quantum-chemistry skill do?
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
How do I install it?
Run `npx skills add a5c-ai/babysitter --skill pyscf-quantum-chemistry --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From a5c-ai/babysitter, a repository with 1,642 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.