Alex Granovsky
gran@classic.chem.msu.su
$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