Welcome to the repository for ORCA compound scripts!

The purpose of this repository is twofold:

1. Provide a curated set of compound scripts from the ORCA developers.
2. Provide a unique location where user-provided compound scripts can be shared.

In particular, if you are publishing papers based on ORCA workflows using the compound script feature, this is a place to store your ‘supporting information.’ In such a case, please also reference the paper in the compound script.

Compound scripts allow the user to automate complicated workflows directly within the ORCA quantum chemistry software package. It provides direct, easy access to internal results such as energies, frequencies, … No more parsing!

Also, a complicated workflow can be run in a single computation---no need to wait for finished jobs and resubmissions.

If you want to share your work, please do so! Keep in mind that your script will be published under the MIT license, and that you must have the rights to share.

The actual sharing process is simple: Fork the repository and create a pull request. Or just head over to the ORCA forum and let us help you there!

ORCA is a software package for fast and efficient quantum chemical calculations, developed by Frank Neese and many more. Check it out at the ORCA forum (it’s free for academic use)!