Hello-QM/catgo-LRG - Seite 3

molecular-router

Route molecular modeling tool requests. Covers RDKit (conformers, representations, fingerprints) and AmberTools antechamber (force field parameterization).

Quellsprache: Englisch

orca-freq

ORCA frequency calculation. Computes vibrational frequencies, IR intensities, zero-point energy, and thermochemistry at specified temperature/pressure.

Quellsprache: Englisch

neb-ts

ORCA NEB-TS transition state search. Requires reactant and product structures. Handles NEB parameters, image count, and CI-NEB settings.

Quellsprache: Englisch

orca-opt

ORCA geometry optimization. Handles method/basis selection, dispersion corrections, solvent models, and convergence settings.

Quellsprache: Englisch

orca-router

Routes ORCA calculation requests to opt, neb_ts, or freq sub-skills. Enforces ORCA-specific policies for method, basis set, charge, and multiplicity.

Quellsprache: Englisch

atom-ops

One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit —…

Quellsprache: Englisch

cluster-ops

One-shot recipes for adding, removing, or repositioning molecular fragments (adsorbates, water layers, ion clusters) on the active CatGo viewer structure. Use whenever the user asks to "place CO on the surface", "put H2O on top site", "add an adsorbate",…

Quellsprache: Englisch

structure-router

Use when the user asks to build, modify, or prepare atomic structures: slabs, adsorbates, supercells, doping, defects, or fetching from databases.

Quellsprache: Englisch

vasp-router

Route VASP calculation requests to the correct task type. Enforces VASP-specific policies for POTCAR, ENCUT, k-points, and slab handling.

Quellsprache: Englisch