I want to calculate and visualise (the intensity vs wavelength curve) the emission spectra (fluorescence) of a molecule theoretically. Can Gaussian do that? Or any other software?
Some specialized program are there like Specwin etc. Gaussian also you can try.
Yes it is possible. Though depending on the level of solvent interaction I anecdotally can say I find the simulated spectra to be less representative of experimental results. Here is a tutorial - I can't take credit for it as it isn't my own, that goes into some detail about the TDDFT calcs required for acetaldehyde in the gas phase.
https://docs.google.com/document/d/1f2LbJMfcudxNjUrrchj8_UEKW8HLDPczRiS2m_2QbzA/pub
Thank you everyone for your kind replies.
Matthew Kusinski, The tutorial is very good. I just want to know is it possible to visualize (the intensity vs wavelength curve) the emission spectra (fluorescence) by the method described there? What I understand is in the last step the emission spectra is calculated but will the .log file of the last step in the Gaussview allow us to visualize the simulated emission spectra just like the absorption spectra?
Article Excited State Features and Dynamics in a Distyrylbenzene Bas...
Dear Dwaipayan,
See the above paper (link attached). They have simulated the emission spectra using DFT. I don't know much about the technical details involved in the process. Looking forward for discussion on that.
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