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Alexei Popov

alexei.a.popov@gmail.com

Hi,

>Thanks for the information. Does this mean that state 3 has become state 2 now?

Exactly

> Also Alexei, I hope there is no way to predict this state flipping?

It is not possible to predict this flipping a priori.

> It is certainly dependent on the code.

This does not depend on the code.

> I mean I run for ISTATE=1, then it doesnt mean that first state

> will be flipped or something like that?

It is possible under some circumstances.

>Sir if this flipping occurs in the geometry optimization of S1 state,

>then what should I do? Because I just optimize this state and then

>directly use the S1 geometry for finding S1 to S0 transitions.

In this situation, you can try to optimize S1 state using different starting geometry.

-Alexei

On Sat Oct 25 '14 2:23pm, Siddheshwar Chopra wrote

--------------------------------------------------

>Dear Alexei,

>Thanks for the information. Does this mean that state 3 has become state 2 now? Also Alexei, I hope there is no way to predict this state flipping? It is certainly dependent on the code. I mean I run for ISTATE=1, then it doesnt mean that first state will be flipped or something like that?

>Sir if this flipping occurs in the geometry optimization of S1 state, then what should I do? Because I just optimize this state and then directly use the S1 geometry for finding S1 to S0 transitions.

>Kind Regards,

>

>

>On Sat Oct 25 '14 2:11am, Alexei Popov wrote

>--------------------------------------------

>>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,

Wed Oct 29 '14 6:16pm

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