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@a5c-ai/pyscf-quantum-chemistry

A

PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods

skillclaude

Install

agr install @a5c-ai/pyscf-quantum-chemistry --target claude

Writes 1 file into .claude/skills/, pinned to git-0ebd77cb.

  • .claude/skills/pyscf-quantum-chemistry/SKILL.md

Document

name: pyscf-quantum-chemistry description: PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods allowed-tools:

  • Bash
  • Read
  • Write
  • Edit
  • Glob
  • Grep metadata: specialization: physics domain: science category: quantum-mechanics phase: 6 graph: domains: [domain:physics] skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis] workflows: [workflow:experiment-design, workflow:peer-review-cycle] roles: [role:computational-scientist, role:research-engineer]

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

Trustgrade A

  • passBody integrity

    Whether the stored document is plausibly the kind of file the artifact declares, rather than something fetched by mistake.

  • passType matchnot applicable to this artifact type

    Whether the artifact is really the kind of thing its metadata claims it is.

  • passFreshness

    How long since the source repository was last pushed to.

  • passPrompt injection

    Scans the artifact's own text for instructions aimed at your agent rather than at you.

  • passLicense

    Whether the source repository declares an SPDX license permissive enough to redistribute.

How the grade is calculated

Each check contributes 0 points when it passes, 1 when it warns, and 2 when it fails. The total maps to a letter:

  • Aevery check passed
  • Bone warning
  • Ctwo warnings
  • Dprompt injection or body integrity failed, or three warnings
  • Fone of those failed, and something else is wrong

These are automated hygiene checks, not a security audit, and not a dependency or vulnerability scan. A grade of A means nothing was flagged — not that the artifact is safe.

Versions

  • git-0ebd77cb3c2c2026-07-31