#!/bin/bash --login
#SBATCH --job-name=dalton_cpu
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --time=0-00:30:00
#SBATCH --mem=8G
#SBATCH --partition=vrt
#SBATCH --qos=vrt
#SBATCH --account=<account>

shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1

module load gnu8
module load openmpi3
module load dalton/2020.1-cpu

dalton tddft_tda.dal H2O_cc-pVDZ.mol