This script evaluate jun-ChS energy. First a file will be created. Fill in the spaces in the new file with the energy values required.
Run the script again and it will append to your original file the calculated jun-ChS energy. This version of the jun-ChS is the same used in our paper: C.Baiano et al., J. Chem. Theory Comput., 2022, 18, 5, 3111–3121. A full description of the jun-ChS scheme is presented here.
The script has been tested with python3.8.
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