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

Alex Granovsky
gran@classic.chem.msu.su


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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