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Re^2: Can't figure out how to find emission spectra of Benzene...

Siddheshwar Chopra

Dear Alex,
I searched a lot on this forum regarding the same. What you told is right and I know these too. But I want to step by step how to optimize  the S1? say for  benzene.
And then how should I determine S0--> S1 (optimized)?
Please help me stepwise. Any i/p files would be of great help.. I have noted from TDDFT calc of benzene that orbitals 17-24 are most dominant ones. How do I proceed next?

Kind Regards,

n Tue Jun 10 '14 7:43pm, Alex Granovsky wrote

>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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