RYBAA workspace for ORCA

A graphical workspace for ORCA

From input
to insight.

Prepare your calculations, explore the results and bring the chemistry into focus. One workspace for the steps around ORCA.

Download RYBA Take a look

Available for Windows, Linux and macOS

A small fish with big plans.
Hover or tap the logo.

Built by a chemist, for chemists. From the first input to the final figure.Explore the features

01 Features

More chemistry.
Less housekeeping.

RYBA brings input preparation, molecular editing and output analysis together, so you can spend more time understanding what your calculation is telling you.

Set up the calculation

Choose the job, method, basis set, solvent and resources through a graphical input generator. Build workflows for optimisations, frequencies, excited states, scans and more.

Input generatorJob workflows

Work with the structure

Inspect molecules in 3D, measure distances and angles, and adjust geometries in the Geometry Workshop. Add atoms or fragments and prepare structures for the next calculation.

3D viewerGeometry Workshop

Make sense of the output

Find the important results without searching through the whole output file. Inspect calculation progress, energies, geometries and method information in a structured view.

Output readerCalculation summary

See the spectrum

Explore calculated electronic transitions, plot and compare UV–Vis spectra, and work with NMR shieldings and references. Adjust presentation settings to make the results easier to read.

TD-DFT & UV–VisNMR workshop

Compare energies & conformers

Build thermochemical profiles and explore GOAT ensembles. Connect conformer structures with their relative energies, populations and geometrical differences.

ThermochemistryGOAT explorer

Bring the results together

Export molecular views and plots, then collect structures, energies and calculation details into reports and supporting information. Keep the context alongside the result.

Figures & spectraReports & ESI

02 Overview

A closer look
at the workspace.

From setting up a molecule to exploring a spectrum: a place for each part of the workflow. Choose a view below.

Prepare

Start with
the molecule.

Bring in a structure, check its geometry and choose the calculation you want to run.

Input generator & Geometry Workshop
Explore

Let the results
take shape.

Turn calculated transitions into a spectrum and compare the patterns across your molecules.

Output reader & spectroscopy
Understand

See how
the pieces fit.

Connect structures with relative energies, then explore the relationships across a profile or conformer ensemble.

Thermochemistry & GOAT explorer

Schematic previews for now. Actual RYBA screenshots will follow.

03 Downloads

Make room for
a small fish.

Choose the package for your system and start exploring. These are the same RYBA downloads available on nevesely.science.

RYBA prepares inputs and analyses results. You will also need ORCA to run quantum chemical calculations.

Downloads on nevesely.science

Ideas, questions or a particularly stubborn output?

RYBA is growing. Feedback from real calculations helps shape what comes next.

Get in touch