XTB

Semiempirical Extended Tight-Binding Program Package.

Usage

Example script : testXtb.sh

#!/bin/bash

#SBATCH -e xtb_test%j.err
#SBATCH -o xtb_test%j.msg
#SBATCH -p thin
#SBATCH -N 4
#SBATCH --ntasks-per-node=24

module load xtb/6.7.0

xtb --help
xtb --version

Submit with :

sbatch --account=your_project_ID testXtb.sh

More info :

• https://xtb-docs.readthedocs.io/en/latest/