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Re: Excited-state geometry optimization with numerical gradients

Alex Granovsky
gran@classic.chem.msu.su


Dear Dawid,

 $XMCQDPT2 istate=2 $END 

is the valid way to specify that you requests optimization of a second root.
This can be done differently (using $numgrd input) but this is not necessary.

Kind regards,
Alex Granovsky



On Wed Jan 4 '17 8:26pm, Dawid wrote
------------------------------------
>Dear All,

>What does actually happen if I specify XMC-QDPT2 geometry optimization
>calculations in the first excited state (istate=2) with 2-SA-CASSCF
>reference but I don't use

>$NUMGRD
> ngrads=2
> istate=2
>$END

>?
>Does it mean that the geometry in the first excited state is
>calculated based on the ground electronic state gradient?

>Best regards,
>Dawid


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