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

Siddheshwar Chopra

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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