chem-dft-orca-optimization

What problem does it solve?

Chemists and computational researchers need a reliable way to optimize molecular geometries at the DFT level, both for energy minimization and for locating transition-state saddle points, without manually managing low-level optimizer workflows.

Core Features & Use Cases

• Geometry minimization and single-ended TS search: Runs ORCA optimizations in either minimization mode or single-ended transition state mode (TS optimization).
• SCINE/ReaDuct wrapper orchestration: Uses the SCINE/ReaDuct stack to manage optimization steps, convergence, and (optionally) Hessian evaluation at the end.
• Reproducible structured outputs: Produces optimized geometries and a results JSON including energies, force metrics, and optional Hessian-derived diagnostics (including imaginary mode counting for TS verification).
• Use Case: Optimize an incoming molecular structure to find a local minimum, then verify a candidate TS by requesting the final Hessian and checking that exactly one imaginary mode is present.

Quick Start

Use the chem-dft-orca-optimization skill to optimize your structure file with DFT by providing a structure path, choosing opt_type min or ts, and setting ORCA options like functional, basis set, and nprocs.