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Re^5: Regarding the TDDFT state tracking feature....

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alexei,
Thanks for the information. Does this mean that state 3 has become state 2 now? Also Alexei, I hope there is no way to predict this state flipping? It is certainly dependent on the code. I mean I run for ISTATE=1, then it doesnt mean that first state will be flipped or something like that?

Sir if this flipping occurs in the geometry optimization of S1 state, then what should I do? Because I just optimize this state and then directly use the S1 geometry for finding S1 to S0 transitions.

Kind Regards,


On Sat Oct 25 '14 2:11am, Alexei Popov wrote
--------------------------------------------
>Hi,

>look at warnings like this one:

> WARNING: STATE FLIPPING OCCURED.
> FIREFLY HAS FOLLOWED STATE 3, NOW FOLLOWS STATE 2 WITH OVERLAP OF 0.812345

>-Alexei
>
>
>On Fri Oct 24 '14 8:09pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Alexei,
>>Unfortunately I don't know about them. I right now wish to know how should I resolve this state flipping. Please tell me how to do it from the output file with state tracking on.

>>Kind Regards,

>>On Fri Oct 24 '14 2:25am, Alexei Popov wrote
>>--------------------------------------------
>>>Hi,

>>>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,


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