Alex Granovsky
gran@classic.chem.msu.su
to get transition moment for this state, you need to set nstate
to 5 or higher. You do not need any additional options.
Kind regards,
Alex Granovsky
On Wed Jul 29 '15 2:22pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>I have run TDDFT calculations, and found 5th state to be dominant. I want the transition moments for this state. What command/s should I use in $DFT? I am confused between IROOT and ISTATE.
>
>Kind Regards,
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