Hello, I am trying to calculate electron coupling for a very simple electron trasfer senario that involves one argon ion, one clorine ion and their neural forms. However in this case i would like to specify the argon neutral to be in its excited state, does anyone know how to do this? Thank you in advance!
Please see the description in the manual here: 10.15 Electronic Couplings for Electron- and Energy Transfer‣ Chapter 10 Molecular Properties and Analysis ‣ Q-Chem 5.3 User’s Manual. Let us know if you encounter problems.