Dawid
dawid.grabarek@pwr.edu.pl
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