Getting Started

Installation

The Gaussian step is installed with the SEAMM Manager, and is probably already part of your SEAMM installation. To add it, or bring it up to date:

seamm-manager install gaussian-step
seamm-manager update gaussian-step

or use the Manager’s window. Gaussian itself is licensed software that you install yourself, so installing the step does not install Gaussian. Instead it creates ~/SEAMM/gaussian.ini – or gaussian.ini in whichever SEAMM installation you are working on – which tells SEAMM where Gaussian is and how to run it. An existing file is never changed.

Configuring Gaussian

SEAMM needs to know which Gaussian to run (g16 or g09), where it is installed, and the profile that sets up its environment. The first time it runs Gaussian, SEAMM looks for them itself: from $g16root or $g09root if either is set, otherwise from g16 or g09 on your PATH, and saves what it finds in the [local] section of ~/SEAMM/gaussian.ini. To give them yourself, edit that section:

[local]
installation = local
code = g16
root-directory = /opt/gaussian
setup-environment = /opt/gaussian/g16/bsd/g16.profile

root-directory is the directory that contains the g16 (or g09) directory. The file itself has comments explaining each option.

That should be enough to get started. For more detail about the functionality in this plug-in, see the User Guide.