In this detailed walkthrough, I demonstrate the procedure of calculating the adsorption energy of a molecule on top of a surface. As an example, the adsorption energy of the H2O (water) molecule on top of the LiH (001) surface is calculated.

The structures for the calculation are obtained from the supplementary information of this paper:
https://pubs.aip.org/aip/jcp/article/...

The effect of Basis Set Superposition Error (BSSE) is also demonstrated as the PBE adsorption energy calculated by TURBOMOLE is slightly larger than the reference value in the above paper.

The next part of this tutorial shows how to account for BSSE and reproduce the reference value calculated by a plane-wave code such as VASP exactly. (link:    • How to Calculate BSSE-Corrected Adsor...  )

All the files used for calculation are available at this link:
https://www.bragitoff.com/wp-content/...

RIPER-Tools Web App: https://ripertools.turbomole.org

The Turbomole documentation can be found here:
https://www.turbomole.org/turbomole/t...

Some useful commands used in the tutorial:

Setup the environment variables
export TURBODIR=/path/to/turbomole/
source $TURBODIR/Config_turbo_env


Setup for parallel execution
export PARA_ARCH=SMP
export OMP_NUM_THREADS=4
source $TURBODIR/Config_turbo_env