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Regarding the TDDFT state flipping feature....
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.
Fri Oct 17 '14 7:58am
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