Gaussian 16

First, notify Paul Weakliem or Fuzzy Rogers that you wish to use Gaussian so your account can be enabled. You must be in the gaussian user group in order to use it. UCSB has a site license for Gaussian; please review the agreement(which includes information about citing the use of the program) at the link at bottom of this page. There is also information in the top of log files after a run to be aware of.

When you login, you need to 'activate' Gaussian with the command

module load chem/g16

Gaussian16 is available on Knot (up to 12 cores/node), Pod (up to 40 cores/node) and Braid (varying number of cores/node). For CNSI and MRL members, it's also available on the Guild cluster (also to 12 cores/node). To use multiple cores you must put the following at the top of your command file. (if you're a GaussView user, see here for additional info for how to set this up)

%NProcShared=12

where the number is how many cores you want to use (in this case 12). Be careful to only specify as many cores (or less) than are on the node.

Then, you simply submit it to the queue with

subg16 myfile.com

where myfile.com is your Gaussian command file. It will ask you a few questions (about time limits, number of cores, etc.).

Monitor the job execution with the 'showq',  'qstat -u' or 'squeue' command. e.g. "qstat -u paul" to show all of the jobs that the username 'paul' is running.

GaussView

For detailed instructions on Gaussivew, click here. The newest version is quite similar to the old in terms of how to use it.

You can use the Graphical interface Gaussview on Knot with the command 'gv'. You can view, draw, and analyze your Gaussian input/output using this program. Note you must be logged into Knot with an X11 capable program (e.g. Mac X11, Xquartz, the NX client, etc.) to use it.

For people using their own copy of GaussView on their Mac or PC

You should save your checkpoint files as 'formatted', i.e. add the line 'FORMCHK' as an additional keyword when creating your input file so you it will be readable on your Mac or PC.

Or simply run

formchk myfile.chk

after your run has completed to convert it. If you get an error about 'Missing or bad bad data' when reading a formatted checkpoint file (fchk), first run the program 'fix_form' on that file. (it changes the spelling of the word 'independent' in the file that is the cause of the problem). e.g.

fix_form myfile.fchk

Jmol

Jmol v14 is installed on Pod. To use it you'll need to send Xwindows back to your computer with either XQuartz (Mac) or X2GO. When you ssh in, use ssh -Y to allow windows to be sent from Pod. To run Jmol, issue a

module load jmol

and then issue a

jmol