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Excited-state geometry optimization with numerical gradients

Dawid
dawid.grabarek@pwr.edu.pl


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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