Posted by Steven on September 19, 2012 at 09:25:49:
In Reply to: CASSCF PCM excited state optimization posted by Brian Solis on August 17, 2012 at 21:58:33:
: I wish to perform a geometry optimization in the presence of solvent to an excited state in a state-averaged CASSCF calculation. I currently have an optimized CASSCF PCM structure for the ground state, which I obtained using:
: RF-Input
: PCM-model
: solvent = dichloroethane
: End of RF-Input
: ...
: &RASSCF
: rlxroot=1
:
: To optimize the molecule to an excited state I added the keyword "rfroot=5" (for S_4) and changed rlxroot=5 in &RASSCF.
This alone will not calculate the 5th root, but I assume you are using the CIRoot keyword as well?
It helps if you post your actual input... ;)