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Usage
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To use gaussian on the cluster, one needs to be in the unix group "gaussian". Please contact the HPC admin to request this.
module load gaussian/g16
OR
module load gaussian/g16legacy
OR
module load gaussian/g03 |
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#!/bin/bash
#PBS -N G16Test
#PBS -m abe
#PBS -M yourEmail@griffithuni.edu.au
#PBS -l select=1:ncpus=1:mem=8gb,walltime=100:00:00
#PBS -j oe
#PBS -l walltime=10:00:00
###module load gaussian/g09
module load gaussian/g16
source $g16root/bsd/g16.profile
source $HOME/.bashrc
echo "Starting job: "
cd $PBS_O_WORKDIR
g16 <PA-opt_freq-conf-1.com> $PBS_O_WORKDIR/PA-opt_freq-conf-1.out |
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