Franck-Condon factors (FCFs) are needed for modeling vibrational progression in electronic spectra. Most often FCFs are needed for computing UV-VIS and photoelectron spectra, but they also enter other workflows (such as ET rate calculations). FCFs can be computed using stand-alone ezSpectrum code: http://iopenshell.usc.edu/downloads/
which smoothly interacts with Q-Chem’s outputs.
The details are described in ezSpectrum manual:
http://iopenshell.usc.edu/downloads/manual.pdf
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We updated the the software! ezFCF v.1.0 (formerly known as ezSpectrum) is available for download at http://iopenshell.usc.edu/downloads/
We removed some dependencies, modernized the scripts, and updated the manual.
For a comprehensive overview of the ezSpectra suite (ezFCF and ezDyson) and tutorial, sign up for the upcoming webinar (03/03, 10-11 PST) hosted by Q-Chem:
https://register.gotowebinar.com/register/768563439075617551
We just submitted Software Focus article describing the ezSpectra suite (ezFCF and ezDyson). You can download preprint here: http://iopenshell.usc.edu/pubs/pdf/ezpaper_wires.pdf
To address some issues raised at the webinar, we prepared a minor update of ezFCF - v1.1 is now available for download at http://iopenshell.usc.edu/downloads/