Gaussian 16 on t2

Gaussian 16 is an electronic structure modeling/calculation software. It can be loaded into a user’s computing environment by the following command

module load gaussian

In order to run calculations with this software, a user needs to create a scratch directory in their user space, and set the value of the variable GAUSS_SCRDIR to the path of their scratch space. This is demonstrated in the job submission script below:

#!/bin/bash

#BSUB -J h2o              # name of your job
#BSUB -e %J.err           # file name of output written to std. error
#BSUB -o %J.out           # file name of output written to std. out
#BSUB -q normal           # request run on 'normal' queue
#BSUB -n 4                # request 4 cores
#BSUB -W 2                # request 2 minutes of runtime
#BSUB -P XYZ              # your projectID

module load gaussian

export GAUSS_SCRDIR=/scratch/projects/XYZ/my_username/my_gaussian_scratch

g16 h2o.inp

In this job submission script, the user loads gaussian and then sets the value of the Gaussian environment variable GAUSS_SCRDIR to the full path of their scratch space for Gaussian calculations. This calculation will run on 4 cores, and the input file h2o.inp is modified to reflect the compute resources to be used. See below

%chk=water.chk
%NProcShared=4

# HF/6-31G(d)

water energy              Title section

0   1
O  -0.464   0.177   0.0
H  -0.464   1.137   0.0
H   0.441  -0.143   0.0