One more question on CASPT2 geometry optimization

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Thanks for the previous responses. : I have one more short question on the caspt2 geometry optimization, namely whether one should specify in the CASPT2 input section the option RLXRoot if one wants to optimize an excited state, e.g. RLXRoot 2 for the first excited state. Or it is enough just to specify Root 2 in ALASKA? Thanks!