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Re^4: Regarding the TDDFT state tracking feature....

Alexei Popov
alexei.a.popov@gmail.com


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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