Gaussian 16

We have upgraded to the latest version of Gaussian (Gaussian16) and Gaussview (GV6)!  The use is almost identical to Gaussian09, but you do need to make s few changes (to your .bashrc and your 'subg' command).

 

First, notify Paul Weakliem or Fuzzy Rogers that you wish to use Gaussian so your account can be enabled.  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.

You need to also set your account to be able to use Gaussian by adding the following

(for tcsh users add this to your .cshrc file)

# Gaussian16
setenv g16root /sw/chem
source $g16root/g09/bsd/g16.login

(for bash users - most people - add this to your .bash_profile file)

# Gaussian16 
export g16root=/sw/chem 
source $g16root/g09/bsd/g16.profile

Gaussian16 is available on Knot (up to 12 cores/node) and Braid (up to 20 cores/node).   For CNSI and MRL members, it's also available on the Guild and Lattice clusters (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' and 'qstat -a' 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 using the Graphical interface Gaussview on Knot with the command 'gv'. You can view, draw, analyze your Gaussian input/output using this program.  Not you must be logged into Knot with an X11 capable program (e.g. Mac X11, 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

Files