Firefly and PC GAMESS-related discussion club


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


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

Siddheshwar Chopra
sidhusai@gmail.com

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?

Regards,


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

>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 9:03am
[ Reply ] [ Edit ] [ Delete ]           This message read 383 times