We were trying to calculate the redox potentials for few different systems in different solvents using PCM model in Gaussian 09 to understand the electron transfer process.
calculating redox potentials is a good starting point, but if you try to rationalize an electron-transfer process computationally depending on the systems you study there might be more to come ...
You will find some relevant literature in my PhD thesis. It is in German, but all the relevant papers are in Englisch and you may find the references usefull. The German part is just the detailed explantation of the theory used and you might read the math without the writing.
Have fun!
Research Zur Theorie des Ladungstransfers in Biopolymeren: von der Th...
Good answers. Please note that you will need to calculate the half-cell potential for the ferrocene couple Fc/Fc+ and reference your results to that. Alternatively, you can choose a well know level and look for this number in the literature.