Hello-QM/catgo-LRG - Page 3

molecular-router

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

Langue du texte source : anglais

orca-freq

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

Langue du texte source : anglais

neb-ts

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

Langue du texte source : anglais

orca-opt

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

Langue du texte source : anglais

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.

Langue du texte source : anglais

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 —…

Langue du texte source : anglais

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",…

Langue du texte source : anglais

structure-router

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

Langue du texte source : anglais

vasp-router

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

Langue du texte source : anglais