Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alexei Popov
alexei.a.popov@gmail.com

Do you know something on avoided crossings and conical intersections?Tracking helps with getting the same diabatic states over large areas of complex PES with state crossings.

-Alexei


On Thu Oct 23 '14 9:40pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear All,
>Somebody please elaborate on the use of state tracking feature in TDDFT calcs. I just know how to turn it on. But exactly how does it help me in bring the excited states in correct order? Please help. I really need to learn this.

>Kind Regards,
>
>
>On Fri Oct 17 '14 7:58am, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Users,
>>I need your help regarding the state flipping in TDDFT calculations. I switch on the state tracing feature in S1 optimization. As far as I have read there is possibility of excited states getting mixed up or flipped. But I really don't know how to figure out this  state flipping and determine the correct order of states. Somebody please help me in understanding this.
>>OR Do I just check each energy level's TOTAL energy and figure out the order? Is it correct?
>>I would be grateful if anyone could explain right from the UV till emission calculations.

>>Kind Regards,