#!/bin/bash
#SBATCH --job-name=run_qchem
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --time=1-00:00:00
#SBATCH --ntasks-per-node=1
#SBATCH --mem=4G
#SBATCH --partition=cpu
#SBATCH --qos=cpu

echo "JOB NAME : $SLURM_JOB_NAME"
echo "PARTITION: $SLURM_JOB_PARTITION"
echo "MEMORY   : $SLURM_MEM_PER_NODE MB"
echo "HOSTNAME : $HOSTNAME"

module load qchem

#----------------EDIT BELOW-------------------------------------------------------------------------------
# INPUT_FILE: input file of qchem simulation
INPUT_FILE=""
# OUTPUT_FILE: output file of qchem simulation
OUTPUT_FILE=""
#---------------------------------------------------------------------------------------------------------

qchem $INPUT_FILE $OUTPUT_FILE