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Re^2: TDPRP=.t. related question....

Siddheshwar Chopra

Dear Alex,
Ok. So I should use tdprp=.t. and nstate >=5. Thanks for that. Does the output now PRINTS the transition moments for ALL the 5 states?? It should right?


On Fri Jul 31 '15 0:13am, Alex Granovsky wrote

>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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