Gaussian at CHPC

  • NOTE : You should always run your jobs from scratch5

We have two versions of Gaussian 09 installed at CHPC. Here is an example on how to access them:

embele@login01:~/scratch5 $ module avail                   ### list available modules
embele@login01:~/scratch5 $ module add gaussian/g09.A01    ### load g09 version A01 (older) or
embele@login01:~/scratch5 $ module add gaussian/g09.D01    ### load g09 version D01 (new)

Example moab job script for g09.A01

#/bin/csh
#MSUB -l nodes=1:ppn=12
#MSUB -l feature=dell
#MSUB -l walltime=2:00:00
#MSUB -m be
#MSUB -V
#MSUB -o /export/home/username/scratch5/log.out
#MSUB -e /export/home/username/scratch5/log.err
#MSUB -d /export/home/username/scratch5
 
source /opt/gridware/applications/gaussian/old/g09/g09setup 
source /etc/profile.d/modules.sh
module add gaussian/g09.A01
g09 < input.com > output.log

Example moab job script for g09.D01

#/bin/csh
#MSUB -l nodes=1:ppn=12
#MSUB -l feature=dell
#MSUB -l walltime=2:00:00
#MSUB -m be
#MSUB -V
#MSUB -o /export/home/username/scratch5/log.out
#MSUB -e /export/home/username/scratch5/log.err
#MSUB -d /export/home/username/scratch5
 
   
source /opt/gridware/applications/gaussian/g09/g09setup
source /etc/profile.d/modules.sh
module add gaussian/g09.D01
g09 < input.com > output.log

Both examples above use this example of a gaussian input 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

 

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