MO Analyzer / News: Recent posts

This new version of the program has a better look on Mac computers as well as in PCs.
In terms of its functionality, though, perhaps the most useful feature when compared to previous versions is the ability to create an ascii file that helps with the fragment decomposition of the Molecular orbitals. This is handy in highly covalent systems where MOs have comparable amounts of the different fragments they are derived from. Yet, despite the high covalency, the algorithm employed weights not only contributions but also the difference in energy of MOs with respect to the calculated energy for the different fragments. This new feature can be used whenever the user clicks on 'create ascii' which basically creates two files: the traditional table with the fragment decomposition available in previous versions and an additional file with the same given name but with the ending 'E-ID' which provides the likelihood of MOs belonging to specific fragments.