I have a large primitive cell organic crystal that has red color to it. Components of this crystal before reaction are white. I was wondering if SIESTA can calculate some solid state (3D) electric response properties, such as absorption-fluorescence spectra or bandgap information that would allow to model and explain why some organic crystals fluoresce in the visible while others don't
I understand it is a broad topic so any references and examples of work done in SIESTA on electric properties would be appreciated Jonas
