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Re^3: Regarding the CITYP=TDDFT calculation for the excited state

Alex Granovsky
gran@classic.chem.msu.su


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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