Firefly and PC GAMESS-related discussion club


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



Re^9: Geometry optimization of First Excited state.....

Siddheshwar Chopra
sidhusai@gmail.com


Dear Pedro,
Yes sir. I agree with you. Could you provide a sample input file for excited state optimization say for benzene? Now how do I use this optimized geometry for TDDFT run? Another sample i/p file for this run would be welcome.. Sir will the o/p of this run show me possible transitions from LUMO TO HOMO?  Any o/p file you could provide which would help in understanding this?

Regards,



On Wed Apr 9 '14 7:20pm, Pedro Silva wrote
------------------------------------------
>Dear Siddheshwar Chopra,

>UV/Vis absorption occurs from the ground state, and therefore you must use ground-state-optimized geometries for your TDDFT in this instance.
>Fluorescence, in contrast, occurs from the relaxed geometry of an excited state. Therefore, if you are interested in computing fluorescence wavelengths you must optimized the excited state you are interested on before attempting TDDFT .
>
>
>Pedro


[ Previous ] [ Next ] [ Index ]           Wed Apr 9 '14 7:30pm
[ Reply ] [ Edit ] [ Delete ]           This message read 572 times