Hi everyone,
so, I did some TDDFT calculations and have my .log files. I know I should be looking for the oscillator strength, the energies in eV and so on..., but my problem is this:
How can I know exactly from GaussView which excitation energy is the one aligned with the peaks in my graphs?
Usually there are these blue lines closed to the peak but almost never aligned. Should i pick the closest one? What if the closest blue line to the highest peak has f = 0.0000?
Thanks everyone!
I didn’t get your question completely. But I will try to answer. You can assign the individual electronic transitions (the blue vertical lines) from the output file (.log one). There is a freeware called GauussSum, where you can analyse the contributions of different Frontier Molecular Orbitals involved in your transition. You can also do Natural Transition Orbital (NTO) analysis to gain more insights.
Thanks Kalyan. What I meant is that I need to find the wavelength related to the peak of my graph, but what i'm getting is that the peak relates to a blue line with f = 0.000. I don't know if that makes sense. I'm dealing with gaussian for a year now but there are always some details that gets me confused haha
Kalyan. I didnt know about GaussSum. Thanks a lot. You solved my problem.
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