• NOTE : You should always run your jobs from scratch5

There are two modules of Gaussian 09 at CHPC which can be used. Here is an example on how to access them:

embele@login01:~/scratch5 $ module avail                   ### list available modules
embele@login01:~/scratch5 $ module add gaussian/g09.D01    ### load g09 version D01 (previous) or
embele@login01:~/scratch5 $ module add gaussian/g09.anton  ### load g09 version anton (new, Recommended)

#! /bin/sh

# (1) These are standard type lines for PBS job specification. Modify them for your own requirements - choice of
# nodes; walltime; your directory on scratch for standard out and error files ; email of job starting,
# ending and errors

#PBS -N molucule.job
#PBS -l select=1:ncpus=12:jobtype=westmere,place=free:group=nodetype
#PBS -l walltime=2:31:00
#PBS -q workq     
#PBS -o /export/home/aslopis/scratch5/Gaussian_Support/C60_4/molecule.out
#PBS -e /export/home/aslopis/scratch5/Gaussian_Support/C60_4/molecule.err
#PBS -m abe
#PBS -M MY_EMAIL_ADDRESS.com
# End of comments (1)  Make changes above.

# (2) This is to clean up temporary files which are left behind if Gaussian crashes. No changes required below.   
cleanup_scratch() {
    echo "Deleting inside signal handler, meaning I either hit the walltime, or deleted the job using qdel"

    cd "$PBS_O_WORKDIR"
    rm -rfv "$GAUSS_SCRDIR"
   echo "---"
   echo "Signal handler ending time:"
   date
   exit 0
}

# Associate function "cleanup_scratch" with the TERM signal (and others), which is usually how jobs get killed.
trap 'cleanup_scratch' SIGTERM SIGHUP SIGINT SIGQUIT SIGFPE SIGKILL SIGALRM

# End of comments (2) No changes required above.


# (3) You can remove this 1st line below after you've run the script once, but is no problem if it remains.  
mkdir  /lustre/SCRATCH5/gau/$USER

# (4) Please leave this line unchanged. Creating a subdirectory with your jobid for Gaussian temporary files 
# which are removed after job.
# Previously everone's Gaussian temporary files were written in /SCRATCH5/gau
mkdir  /lustre/SCRATCH5/gau/$USER/$PBS_JOBID

# (5) Change to your work directory. Specify if explictly if you find issues.
cd $PBS_O_WORKDIR

echo "My job starts here"
date

# (6) Please leave unchanged. This new module specifies the new directory for Gaussian variable GAUSS_SCRDIR 
# for temporary files directory.
source /etc/profile.d/modules.sh
module add gaussian/g09.anton
source /opt/gridware/applications/gaussian/g09/bsd/g09.profile
# (6) Please leave unchanged

# (7) Edit your job input and log file names here.
g09 < molecule.com > molecule.log

# (8) Leave following unchanged.
# Normal exit of script: clean up temporary files - Gaussian should do this anyway, but to be safe.
# Remove the Gaussian scratch directory where temporary files are written. It is   
# /lustre/SCRATCH5/gau/$USER/$PBS_JOBID
# If abnormal termination (walltime or job killed) then function subroutine cleanup_scratch will clear 
# temporary files.

  rm -rfv "$GAUSS_SCRDIR"

  echo "Normal execution ending time:"
  date

#! /bin/sh
#PBS -N molecule.job
#PBS -l select=1:ncpus=12:jobtype=dell,place=free:group=nodetype
#PBS -l walltime=1:00:00
#PBS -q workq
#PBS -m abe
#PBS -o /export/home/username/scratch/gaussian.out
#PBS -e /export/home/username/scratch/gaussian.err
#PBS -M username@email

cd $PBS_O_WORKDIR
source /etc/profile.d/modules.sh
module add gaussian/g09.D01
source /opt/gridware/applications/gaussian/g09/bsd/g09.profile

g09 < molecule.com > molecule.log

Example of a gaussian input file, note the blank lines within the file:

%nprocshared=12
%nprocl=1
#P HF/6-31G*  IOP(6/33=2,6/41=10,6/42=17) SCF=Tight Pop=MK
       
Title Card Required

0 1
 C                 -3.19550100    0.11344600   -0.18511100
 O                 -3.05859100    0.83554400   -1.15941100
 N                 -2.14200500   -0.25446800    0.60848900
 H                 -2.32841200   -0.78506500    1.44398900
 C                 -0.75900100    0.12341400    0.36048900
 C                  0.14379200   -0.42259800    1.48678900
 C                  0.59047400   -1.84630300    1.03238900
 C                  1.59689900    0.10938400    1.28248900
 C                  0.08697100   -2.05959700   -0.42431100
 C                  2.05278100   -1.31402200    0.82788900
 C                 -0.14011000   -0.59319400   -0.87441100
 C                  1.35866600   -2.48501300   -1.17731100
 C                  1.32989700   -0.05621300   -1.07501100
 C                  1.66721100    0.99508300    0.02128900
 C                  2.20428100   -1.28752400   -0.71551100
 C                  0.60162500    2.08159700    0.02358900
 N                 -0.63668200    1.58111300    0.28218900
 O                  0.86964000    3.24909300   -0.21751100
 H                 -1.43757500    2.10622300   -0.04521100
 O                  2.93691800    1.56466600   -0.15981100
 H                  2.76333000    2.51016900   -0.30861100
 H                 -0.28050600   -0.28619200    2.48278900
 H                  0.43696300   -2.68340100    1.71298900
 H                  2.07960500    0.56667700    2.14378900
 H                 -0.78403700   -2.70728500   -0.52611100
 H                  2.86017500   -1.79913300    1.37408900
 H                 -0.75990800   -0.47138600   -1.76101100
 H                  1.22276500   -2.52601100   -2.26181100
 H                  1.75375300   -3.44771800   -0.83891100
 H                  1.50280200    0.34398500   -2.07391100
 H                  3.22968200   -1.22473700   -1.07621100
 C                 -4.55170800   -0.42883700    0.22928900
 H                 -5.23089700    0.41157200    0.38338900
 H                 -4.52881600   -1.04383700    1.13088900
 H                 -4.94951500   -1.02253200   -0.59631100