#!/bin/bash -l SBATCH -J a1_avtz SBATCH -C haswell SBATCH -p regular SBATCH -N 1 SBATCH -t 05:00:00 SBATCH -o Sc.o%j SBATCH --mail-type=BEGIN,END,FAIL SBATCH --mail-user=nothez@mail.com module load nwchem srun -n 4 nwchem Sc.nw >& Sc.out