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Professor, Tian Lu. Thank you very much for your answer and for your help. Your program(Multiwfn) is amazing!
Good time of day. I provided my computations in ORCA 5.0. I have the following question about oscillator strength in UV spectrum in Wultiwfn. I want to know how to display oscillator strengths in the program which correspond to the maximal wavelengths because it is very important in investigations of dyes. Since it is just displayed Molar absorption coefficient and wavelength without oscillator strengths after the following commands.
11 // Plot spectrum
3 // The type of the spectrum is UV-Vis
15 // Output the spectrum including the contributions from certain individual transitions
0.01 // The criterion of selecting transitions is oscillator strength > 0.01
And also file spectrum_line.txt doesn't help me to find out precise values of oscillator strengths corresponding to the maximal wavelengths.
What may you advise me in this question?
Thank you!
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