3、Gaussian16

#!/bin/bash
#SBATCH -J g16
#SBATCH -N 1
#SBATCH -n 60
#SBATCH -p wzhctest

export g16root=/work/home/username/software
export GAUSS_SCRDIR=/work/home/username/software/g16/scratch
source /work/home/username/software/g16/bsd/g16.profile

g16 test.gjf