How to Calculate BSSE-Corrected Adsorption Energy using TURBOMOLE? [TUTORIAL] (Pt. 2)

This is a follow-up to my previous tutorial on the calculation of adsorption energy using TURBOMOLE (link: • How to Calculate Adsor... ).
In this detailed walkthrough, I demonstrate the procedure of calculating the basis set superposition error (BSSE) corrected adsorption energy of a molecule on top of a surface. BSSE causes the adsorbate (molecule) to be artificially stabilized as it utilizes the extra basis functions from the adsorbent (surface) to describe its electron distribution, and vice versa.
The adoption energies can be corrected for BSSE by employing the Boys and Bernardi counterpoise correction (CP) which involves calculating the energies of the adsorbate and adsorbent using a supermolecular basis expansion.
As an example, the BSSE-corrected 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:
pubs.aip.org/a...
Article on BSSE:
vergil.chemistr...
Twitter thread on BSSE:
/ 1705182008559669673
All the files used for calculation are available at this link:
www.bragitoff....
RIPER-Tools Web App: ripertools.tur...
The Turbomole documentation can be found here:
www.turbomole....
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