>2. As to second part of your question, could you please be a bit
>more specific. It is hard to answer without looking into actual
>output files. Note, in C2 group, there are no forbidden transitions
>at all. Does your question mean that you got large transition
>moments for forbidden transitions in Ci group?
I did not get large transition moments for forbidden transitions in Ci group. Nevertheless, I believed that for a molecule with C2 symmetry the B-symmetry transitions should be "more allowed" than A-symmetry transitions, but in some cases of C2-symmetry bis-dyes it was vise versa.
The other point is that (according to the classical molecular exciton theory) in bis-dyes with Ci symmetry of their molecules (angle of 180 degrees between their chromophores) the long-wavelength allowed transition should be more intensive then the short-wavelength one(1-st and 3-rd transitions correspondingly in the attached file), but TDDFT calculation gives opposite result.
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[ bind3_ci_td.7z ] Bis-dye TDDFT task