create the initial model in a <model_name>/model.xyz file. In this case, we created all the configurations using the script Createmodel.py in each one of the directories. Once the model is created, run the script ./basic_scripts/workflow.sh <model_name> that optimizes the configuration and submit the calculation of the g-values.
The main scripts are in basic_scripts. Mainly the input -orca and gaussian- scripts.
The script of the plot included in the paper is stored in analysis directory.