Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: TDPRP=.t. related question....

Alex Granovsky


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,

[ Previous ] [ Next ] [ Index ]           Fri Jul 31 '15 0:13am
[ Reply ] [ Edit ] [ Delete ]           This message read 524 times