Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Tue Aug 26 '14 4:13pm, Alex Granovsky wrote
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>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,