I'm currently working on the simulation of Uv-vis absorption spectra of some organic compounds, while performing TD-Dft the log file that we got contains the values of deltaE of the transition,wavelength, oscillatior strength f and the electronic contribution %
for exemple
Excited State 1: Singlet-A 2.8918 eV 428.74 nm f=0.4068 <S**2>=0.000
71 -> 72 0.70317
I got confused with all these parameters for choosing the londa max, from what I've known the oscillator strength f : is the probability of a transition to occur , but i've found that the maximum value of f doesn't necessary involve the maximum londa ,
even for the value in ev deltaE bigger-xx->londa max bigger ,
can someone help me figure this out, thank you