I have attached the excited states obtained in the log file. May anyone help how to assign the states as S1 S2 etc. using the output TDDFT file?

I have performed the singlet state energy calculation using DFT. Should we assign excited state 3 as S3 or excited state 4 as S3, as the 3rd excited state has a very low value of oscillator...

13 July 2025 6,855 3 View