Compound Jobs

Common computational chemistry protocols can involve various steps, methods, and evaluations to finally obtain the target property. You can create such workflows with ORCA's internal scripting language called Compound. By doing so you never rely on any third party programs or scripts to tackle your next quantum chemical challenge. A detailed description of the Compound feature can be found in the ORCA manual.

Warning

Compound is a feature that is under constant development, which is why bugs or downward incompatibilities can occur. Please check your results very carefully.

Warning

The Compound feature received some important updates with ORCA 6:

• The Compound syntax was revamped. Some old scripts and commands that worked in previous versions may not work anymore!

• The simple input keyword feature is no longer supported.

Some useful compound scripts can further be found at the ORCA GitHub repository.

Hint

Please contact us if you want to contribute to the official collection of compound scripts. We highly appreciate the input from the ORCA community!