Models, data and code for publication "Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations"

The repository contains the code for the interface between SHARC and the MACE library as well as the custom edited ase code used for the ML/MM simulations in the paper. The run script for the ML/MM simulations can be seen in ml_qmmm.py along with the initial starting structure, init.xyz. Additionally an example dataset used in the paper for benzene can be seen in the repository.