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A quantum chemistry package.

Availability: 

Linux machines in Chemistry

Within the Department of Chemistry this package is installed on all managed Linux workstations but can only be used by research groups who have contributed to the cost of the software. Access is controlled by membership of the gaussian09 Unix group. If you are a member of the Department of Chemistry and your group would like to get access to the Linux software please email support@ch.cam.ac.uk for the price, which is per-group and covers as many machines as you want provided they are physically located at the University.

Members of groups who have contributed to the cost of the Linux software may also install it on unmanaged Linux machines physically located within the University. Please see here for details.

Macs in Chemistry

Within the Department of Chemistry this package may also be installed on Macs that are physically located within the University. Please see here for details.

Gaussian 09 in other parts of the University

The University as a whole has a site licence for Gaussian 09 for both Linux and Mac. This licence was not arranged by the Department of Chemistry. The information is posted here in the hope that it helps would-be users of Gaussian in the University. Media to go with this licence have to be purchased directly from Gaussian Inc.

Other software from Gaussian

The University also has a site licence for Gaussian 03 for Linux. Within the Department of Chemistry Gaussian 03 is installed on all managed Linux workstations and can be used by anyone in the department. See the Gaussian 03 documentation for details.

The University also has a site licence for Gaussian 16 for Linux. Within the Department of Chemistry this is available to groups who helped fund it.

The University also has a site licence for Gaussview 5 and 6 for Linux and Mac. For use within the department of Chemistry please see Gaussview.

Instructions for users: 

On managed Linux machines load the gaussian09 module to access the software. The program itself is called g09. We have several different modules available which correspond to slightly different CPU types. The 'default' module should always work, but for some computers one of the others may be faster.

We also have Gaussview 5 (a graphical frontend to Gaussian) available. Loading the gaussian module will also make gaussview available in your environment. Type gview to start it.

Licence Details: 

Proprietary commercial software.

Admin notes: 

Gaussian09 group

Access to Gaussian 09 is restricted by a nested group which is stored in Admitto for most machines. Some of the clusters have the group locally. New users are supposed to be added automatically. If a new research group contributes to the cost of media, add their '-users' group to the gaussian09 group in AD.

Installing

I followed the installation instructions by translating them into bash. It is necessary to have certain environment variables set for Gaussian to run (and on my system they didn't quite match the ones in the install instructions). They are GAUSS_EXEDIR, GAUSS_SCRDIR, and g09root. The gaussian modulefile is mildly interesting in that it works out the correct per-user scratch directory. It also warns the user if they are not in the Unix group 'gaussian09', as they will not be able to use the software.

To test the installation pick a test input file out of the tests/com subdirectory of the program directory. Run

 g09 < inputfile 

and compare your output with the examples.

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