you use the gaussion 09 software for organic compounds

You can also use SILVACO

I suggest you check COMSOL multiphysics software. You can do optical and electrical simulation.

You need to build the model first and then you can simulate and optimize the parameter using matlab, octave, etc. FYI, I attach my previous simulation about DSSC based on ZnO photoanode. I hope it will help.

Hi,

I perfectly agreement with Arman and see COMSOL Multiphysics program. But if you can study the electronic properties of organic compounds  implying the GAUSSIAN prog.

Regards,