xtb 

Description

xtb - An extended tight-binding semi-empirical program package.

More information

- Homepage: https://xtb-docs.readthedocs.io

Available Versions of xtb

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for xtb

If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.

Noctua 1 and Noctua 2

Example Slurm job script for the geometry optimization of caffeine molecule is given below.

• Slurm job script

#!/usr/bin/env bash
#SBATCH --job-name=cafe
#SBATCH --nodes=1
#SBATCH --ntasks=8
#SBATCH --time=00:20:00
#
# load xtb
#
module reset
module load chem
module load chem/xtb/6.5.1-foss-2022a
#
# increase the stack memory size (to 8GB) for large molecule
#
ulimit -s unlimited
export OMP_STACKSIZE=8G
#
# run xtb computation
# (caffeine.xyz: molecular structure of caffeine)
#
xtb caffeine.xyz --opt

Further information

• user guide to semiempirical extended tight-binding program