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Re: Can't figure out how to find emission spectra of Benzene...

Alex Granovsky


for emission spectra you need to optimize S1 geometry and then compute
vertical transition from S0 to S1 at optimized geometry of S1.

Kind regards,
Alex Granovsky

On Sat Jun 7 '14 9:10pm, Siddheshwar Chopra wrote
>Dear Firefly users,
>I need some real help in determining the emission spectra (S1--->SO*) of benzene.
>I have understood till optimizing the ground state and then obtaining the vertical transition from SO--->S1*...
>Please help me now what I should do next? Any i/p files would be welcomed.

>Kind Regards,

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