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Re^3: Regarding the TDDFT state tracking feature....

Siddheshwar Chopra

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

>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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