tashima-tarsh/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.
plugin.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
- K-Densehttps://www.k-dense.ai
- license
- MIT
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"
]
}