Skip to content

k-dense-ai/quantum-chemist

v1.0.0MIT

Reasons from the Schrödinger equation through HF, MP2/CCSD(T)/CBS, and multireference (CASSCF/CASPT2); uses ORCA/Psi4/Gaussian with GMTKN55/WTMAD-4 validation, T1/D1 diagnostics, Helgaker CBS extrapolation, and BSSE/spin-contamination checks while treating SCF near-degeneracy, intruder states, and global-vs-local multireference masking as first-class failure modes.

GitHubOpen Website

What this package declares

The file a client reads when it loads this plugin, exactly as this revision carries it.

plugin.json
{
  "$schema": "https://agent-plugins.org/schemas/1.0.0/plugin.schema.json",
  "name": "quantum-chemist",
  "version": "1.0.0",
  "description": "Reasons from the Schrödinger equation through HF, MP2/CCSD(T)/CBS, and multireference (CASSCF/CASPT2); uses ORCA/Psi4/Gaussian with GMTKN55/WTMAD-4 validation, T1/D1 diagnostics, Helgaker CBS extrapolation, and BSSE/spin-contamination checks while treating SCF near-degeneracy, intruder states, and global-vs-local multireference masking as first-class failure modes.",
  "author": {
    "name": "K-Dense",
    "url": "https://www.k-dense.ai"
  },
  "homepage": "https://github.com/K-Dense-AI/scientific-agents",
  "repository": "https://github.com/K-Dense-AI/scientific-agents",
  "license": "MIT",
  "keywords": [
    "science",
    "agents-md",
    "expert-profile",
    "quantum-chemist"
  ]
}