>>14193758This, try to implement variational monte carlo algo (its rather easy and does not need basis set integral libraries)
And dabble around QC software, try to optimize molecule geometries and try to find binding energies between molecules with something cheap like MP2 (DFT shits the bed on weak interactions)
Or just dabble around docking software first idk (its mostly smoke and mirrors you cant get good accuracies with them for anything than model systems)
