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Re^4: Regarding the CITYP=TDDFT calculation for the excited state

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
Your confirmation means a lot. Thank you again. What you told is about the singlet state. What if the SO and S1 both are triplets and we want to study S1---->SO transition now?
Also from the output file of TDDFT calculations, we can know the dominant transitions. But is there a way to discuss these transitions in terms of pi, sigma bonding or antibonding orbitals? Is there any other software to do this job or any command we can add to do it?


Regards,


On Tue Aug 26 '14 7:38pm, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,

>For singlet states, ISTATE = 1 corresponds to S1 state i.e to the first singlet excited state.

>Kind regards,
>Alex Granovsky
>
>
>On Tue Aug 26 '14 7:17pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Alex,
>>Thank you for the information. ISTATE as I know is for the singlet state.
>>But still my doubt is not clear. I want to know that does using cityp=tddft, runtype=optimize actually optimizes FIRST OR LOWEST GROUND STATE? If,yes then how do I ensure that it is the first excited state only. After optimization, what I get is the optimized coordinates...but I am unsure about whether they belong to first excited state or not.
>>The final aim is to find vertical transition from this state to the gnd state.

>>Regards,

>>On Tue Aug 26 '14 4:13pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Hello,

>>>

 $CONTRL CITYP=TDDFT RUNTYP=OPTIMIZE DFTTYP='SOME NAME' $END

 $TDDFT ISTATE=1 $END

>>>is enough. You can omit the second line as ISTATE is set to one by default.

>>>To turn state tracking on for the first excited state, use:

>>>

 $TDDFT ISTATE=-1 $END

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Tue Aug 26 '14 1:18pm, Siddheshwar Chopra wrote
>>>--------------------------------------------------
>>>>Dear Users,
>>>>I wish to know Does using "CITYP=TDDFT RUNTYP=OPTIMZE" optimize the lowest (first) excited state? How do I ensure the same? I used the optimized S0 geometry for this run with state tracking on.

>>>>Regards,


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