Your calculations, analyzed and explained.

Your files as they are

Wavefunction files from Gaussian and other programs, ORCA outputs, and more than a dozen structure formats.

Analyses in cards

Each analysis is a card, grouped from "Start here" to "Reactivity". Compute one, or compute all at once as a single job you can cancel.

Packages that answer a question

Is it stable? Where will it react? Is the ring aromatic? Pick a structure and a card, and Omni does the rest.

Computational chemists

Open Gaussian and ORCA results, compare projects side by side, and analyze whole series of structures at once.

Experimental chemists

Ask a chemical question in plain words and get a report, without writing input files by hand.

Students and teachers

Orbitals, vibrations and spectra you can see and animate, with the methods written out for you.

Opens what your programs write

• Wavefunctions: Molden, Gaussian .fchk, .wfn, .wfx, .mwfn
• ORCA outputs (checked on ORCA 6)
• Structures: .xyz, .pdb, .mol, .sdf, .mol2, .gjf, .cif, .vasp and more
• Upload a whole folder; each file you tick becomes a project

ORCA support

• Vibrations: animate each normal mode
• IR, Raman, UV-Vis and ECD spectra from ORCA jobs
• SCF convergence, with ORCA's own remedies suggested when it struggles
• Orbital diagrams with symmetry labels

Analysis packages

• Structure and energy · Bonding · Where will it react? · NMR spectrum · UV-vis spectrum and color · Is the ring aromatic? · Energy in solution · Reaction energy and barrier
• Omni writes the inputs, runs them (or saves them for you to run), opens the results and writes a report
• Tick the tests you want; the report lists what was left out

Projects, compared

• Projects sorted into folders you make
• Compare puts results side by side
• Series analyzes an IRC, a scan, an optimization, a trajectory or a set of conformers together
• Run a saved sequence of analyses on many projects at once

Ready to publish

• Export figures as TIFF or PNG at journal size, at 300, 600 or 1200 dpi
• 45 built-in colormaps for maps and surfaces
• Methods & SI writes the Methods paragraph, its references (RIS or BibTeX) and an SI PDF

Built for real runs

• Time estimates before long analyses
• A run queue, on this computer or a remote one
• Seal calculations into a ChemVault file
• Deus, an optional AI assistant, stays off until you set it up