Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

you need not to use tdprp=.t. ! You only need to use nstate = 5 or larger.

> Does the output now PRINTS the transition moments for ALL the 5 states??

Yes it does.

Kind regards,
Alex Granovsky


On Fri Jul 31 '15 9:03am, Siddheshwar Chopra wrote
--------------------------------------------------
>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,

[ This message was edited on Fri Jul 31 '15 at 7:19pm by the author ]