#!/bin/bash
#SBATCH --job-name=orca
#SBATCH --time=0-24:00:00
#SBATCH --partition=regular
#SBATCH --ntasks=12
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=1gb

module load ORCA/6.1.1-gompi-2023b-avx2
$EBROOTORCA/bin/orca my_orca_file.inp