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Using ORCA Workbench

ORCA Workbench is organised as a row of tabs that follow the natural order of a calculation — draw a molecule, pick a level of theory, run it, read the results.

The tabs

Tab What it does
Molecules Build 3D structures from SMILES (auto charge/multiplicity, optional "coord-gen SMILES" metal-swap trick), paste a whole list from ChemDraw, see a 2D depiction, double-click to open in Avogadro/molden.
Recipes A searchable, sortable, favouritable library of ORCA input templates. A recipe = calc type (OPT/FREQ/NMR/…) + method label + optional variant + the template text.
Calculations The job lifecycle in one place: plan calcs, derive follow-ups from finished ones (inherits the optimised geometry), build .inp/.slurm, submit via sbatch (or Run locally on a PC), refresh status via squeue (F5), double-click for a live plot. Right-click a finished FREQ/NMR for a simulated spectrum.
Report Pick finished calculations and extractors (energy, geometry, trajectory, frequencies + IR, NMR shieldings, thermochemistry, dipole, HOMO–LUMO) and write a <name>.json + flat <name>.csv summary.
Benchmark A bulk generator: fan a set of molecules out across many theory levels in a couple of clicks.
Workflow A visual node-graph pipeline editor: wire Molecules → Optimize → Frequencies → Condition → Property → Report, then Run pipeline to build, launch, and advance each step automatically — including conditional branches.

Benchmark and Workflow are still evolving

Both work, but they are the least settled parts of the app and may change substantially in future versions. Treat them as conveniences, not a stable API.

The Workflow tab, in brief

Instead of clicking OPT → derive FREQ → check → derive NMR by hand, you draw the recipe once as a graph and let the app run it:

 Molecules ──▶ Optimize ──▶ Frequencies ──▶ Condition ──▶ Property ──▶ Report
                                            (no imag. freq?)   (NMR/SP)
  • Run pipeline runs it live — the app drives each step and must stay open.
  • ▶▶ Submit unattended (cluster only) hands the whole pipeline to SLURM as a dependency chain, so it runs with no GUI; you can close ORCA Workbench and your SSH session.
  • Generate only creates the planned calculations without launching them.

The full node reference, editing shortcuts, conditional branching, resume behaviour, and merged reports are documented in the Workflow section of the README.

Running on a PC

The same app runs on a normal desktop; the cluster-only actions adapt automatically. Run locally replaces Submit when sbatch isn't found (point it at your local orca executable once), cores are capped to your CPU, and coordinate generation, recipes, spectra, and reports all work the same. See Running on a PC in the README for details.