This license can only be used by CHPC registered users, which are associated with either South African or SKA partner higher education institutions

Gaussian can be run over 1 or 2 nodes (see example below)

In order to see all available Easy Scripts, first include/load this module - even better if your add this line to your .bashrc:

module load chpc/easy_scripts

Execute qg09_E01 or qg16_A03 or qg16_B01 or qg16_C01

This script handles PBS setup and submission. Also takes care of jobs running over more than one node with LINDA and does cleanup of temporary GAU files when job is completed/killed. Examples of these scripts are provided below.

            EXAMPLE1
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job
1
Enter total walltime (hour:minute)
2:00
Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y

  EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
Enter project name/shortname
CHEM0100
Enter input file (with .com or .gjf extension)
test.gjf
Enter number of nodes on which to run job

Enter total walltime (hour:minute)

Enter email address
testing@gmail.com
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y

If you wish to use the utility formchk (to create readable format files for visualisers) please do the following.

module load chpc/gaussian16/C01
source $g16root/g16/bsd/g16.profile

Then the command formcheck should be available for use. Other Gaussian commands should also be available, such as freqchk and chkchk.

You can use a checkpoint file (.chk) which will allow you to continue with a 2nd (or subsequent) calculation from close to where the initial/previous calculation ended. This is especially helpful for jobs which exceed walltime limits or have stopped for another reason. There is info online including from Gaussian website, these links may be helpful too:

https://gaussian.com/faq2/

https://gaussian.com/restart/

https://gaussian.com/tip4/

https://www.researchgate.net/post/How-can-I-res…

Very occassionally a checkpoint file may be corrupted, so keeping the most recent backup copy of a good checkpoint (.chk) file can be helpful. Otherwise in these circumstances the calculation may need to be started from scratch - or the most recent molecular geometry (the coordinated of all the atoms) could be used from the Gaussian output (.log) file.

Please recheck your molecular geometry very carefully to ensure there are no issues - this will result in calculations which take much longer than necessary.