Alex Granovsky
gran@classic.chem.msu.su
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,
![[ Previous ]](/ceilidh-icons/ceil_prv.gif){kind=icon}
![[ Next ]](/ceilidh-icons/ceil_nxt.gif){kind=icon}
![[ Index ]](/ceilidh-icons/ceil_ind.gif){kind=icon}
Tue Jun 10 '14 7:43pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
![[ Edit ]](/ceilidh-icons/ceil_edt.gif){kind=icon}
![[ Delete ]](/ceilidh-icons/ceil_del.gif){kind=icon}
This message read 632 times