pyscf-interface
PySCF quantum chemistry interface for classical electronic structure calculations
Profile →npx skills add a5c-ai/babysitter --skill pyscf-interface --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 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
- Purpose
- Capabilities
- Usage Guidelines
- Tools/Libraries
What does the pyscf-interface skill do?
PySCF quantum chemistry interface for classical electronic structure calculations
How do I install it?
Run `npx skills add a5c-ai/babysitter --skill pyscf-interface --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.