A quantum chemistry package.

Availability:

This is preinstalled on all 64-bit managed Linux workstations. You need to be the 'gaussian' Unix group to access this software but this should happen automatically. It is also preinstalled on the majority of local compute servers.

If you are a member of the Chemistry department and want to use Gaussian 03 on a Linux machine that is not managed by the Chemistry computer officers please contact us. Our licence only permits us to install the software on machines that are physically located in the university.

Instructions for users:

On managed Linux workstations or compute clusters, load the gaussian module to access the software. The program itself is called g03

Our version of Gaussian 03 only does shared memory parallelization, and only up to 8 threads. This means you can only parallelize within a single computer. Use the %nproc directive in the Gaussian input file to turn on parallelization. There is no need to set OMP_NUM_THREADS as well as %nproc.

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.

Some research groups also have access to a newer version of Gaussian which is called Gaussian 09.

Licence Details:

Proprietary commercial software. The University of Cambridge has a site licence for a particular release of Gaussian 03 that covers 'staff, students, and faculty'.

Documentation:

There is an online manual. Immediate help is provided by the ghelp command.

Source:

### Gaussian group

Access to Gaussian is restricted by a Unix 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.

### 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 g03root. 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 'gaussian', as they will not be able to use the software.

With the E01 release things seemed a bit different. Again I translated the installer into bash. The media came with TCP Linda which allows you to run Gaussian in parallel. We do not have a licence for it so I didn't do that part of the install, or set the Linda environment variable GAUSS_LEXEDIR.

The Gaussian installation comes with a file g03.login to be sourced for C-shell users, and a g03.profile which isn't mentioned in the docs. While one might think it was just the equivalent thing for Bourne shell users it sets a slightly different set of environment variables so I am not sure what it's for. I just set (most of) the stuff from g03.login in the module for Gaussian E01. I skipped LD_LIBRARY_PATH because as far as I can see it's totally superfluous and I want to discourage its use. I did add the same directory to the MANPATH that g03.login does, but I cannot see that it achieves anything at all as it doesn't contain any manpages. I also didn't set any of the PGI stuff or anything that was tagged as being for compiling Gaussian.

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

 g03

and compare your output with the examples in the 'tests/ia64' subdirectory. I don't know why there's only test output for Itanium in our distro.

### System status

System monitoring page

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