Skip to main content


Gaussian is a computational chemistry software package which works on electronic structure. This section illustrates how to submit a small Gaussian job to a Slurm queue. This Gaussian example runs the Fletcher-Powell multivariable optimization.

Prepare a Gaussian input file with an appropriate filename, here named The final blank line is necessary:



0 1
H 1 R
H 1 R 2 A

R 0.96
A 104.

To submit this job, load Gaussian then run the provided script, named subg16. This job uses one compute node with 20 processor cores:

module load gaussian16
subg16 myjob -N 1 -n 20 

View job status:

squeue -u myusername

View results in the file for Gaussian output, here named myjob.log. Only the first and last few lines appear here:

 Entering Gaussian System, Link 0=/apps/cent7/gaussian/g16-A.03/g16-haswell/g16/g16
 Initial command:

 /apps/cent7/gaussian/g16-A.03/g16-haswell/g16/l1.exe /scratch/scholar/myusername/gaussian/Gau-7781.inp -scrdir=/scratch/scholar/myusername/gaussian/ 
 Entering Link 1 = /apps/cent7/gaussian/g16-A.03/g16-haswell/g16/l1.exe PID=      7782.

 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.


 Job cpu time:       0 days  0 hours  3 minutes 28.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 12.9 seconds.
 File lengths (MBytes):  RWF=     17 Int=      0 D2E=      0 Chk=      2 Scr=      2
 Normal termination of Gaussian 16 at Tue May  1 17:12:00 2018.
real 13.85
user 202.05
sys 6.12

Link to section 'Examples of Gaussian SLURM Job Submissions' of 'Gaussian' Examples of Gaussian SLURM Job Submissions

Submit job using 20 processor cores on a single node:

subg16 myjob  -N 1 -n 20 -t 200:00:00 -A myqueuename

Submit job using 20 processor cores on each of 2 nodes:

subg16 myjob -N 2 --ntasks-per-node=20 -t 200:00:00 -A myqueuename

To submit a bash job, a submit script sample looks like:

#SBATCH -A myqueuename  # Queue name(use 'slist' command to find queues' name)
#SBATCH --nodes=1       # Total # of nodes 
#SBATCH --ntasks=64     # Total # of MPI tasks
#SBATCH --time=1:00:00  # Total run time limit (hh:mm:ss)
#SBATCH -J myjobname    # Job name
#SBATCH -o myjob.o%j    # Name of stdout output file
#SBATCH -e myjob.e%j    # Name of stderr error file

module load gaussian16

g16 <

For more information about Gaussian:


Thanks for letting us know.

Please don't include any personal information in your comment. Maximum character limit is 250.
Characters left: 250
Thanks for your feedback.