agentsclimarketplace
Sign in

Pyscf quantum chemistry

Skill a5c-ai/babysitter/library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry

PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methodsFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill pyscf-quantum-chemistry

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

1.3 KB, 184 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

Keep looking

Skills are one crate of 326,059. Ordering is by how many stacks a row turns up in, so the top of any crate is what has actually been picked rather than what has the most stars.