I would like to calculate and investigate excited states of NO diatomic molecule as a starting point to learn what to do with my larger system. Actually I want to draw energy of these sates and see what a photon can do with this molecule; dissociates it or whatever else. As I know I can use MCSCF method to do so but it seems that other advanced methods were implemented in FF any comment to choose the method ? Is there any manual or example for such calculations ? at the end I want to draw a graph of energy of the states like 1A, 2E that is customary in spectroscopy text books. any example to help it ?
Many Thanks, David