https://chemrxiv.org/engage/chemrxiv/article-details/685434533ba0887c335fc974

# login to HPC
wget https://github.com/grimme-lab/g-xtb/archive/refs/tags/v1.0.0.tar.gz
tar -xvf v1.0.0.tar.gz
nano ~/.bashrc
add "export PATH=~/g-xtb-1.0.0/binary:$PATH"
exit .bashrc
source ~/.bashrc
cp -r ~/g-xtb-1.0.0/parameters/ ~/
# create a new conda environment
conda create gxtb
conda activate gxtb
conda install -c conda-forge libgfortran=14.2.0
conda install -c conda-forge xtb
# run
xtb example.xyz --driver "gxtb -grad -c xtbdriver.xyz" --optA quick test of g-xTB