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Re^2: Regarding the TDDFT state tracking feature....

Alexei Popov


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.


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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