GrEv
grevgen13@gmail.com
I wonder if it is possible to print out the energy of all states during a SA-MCSCF geometry optimization. For example, I am doing a SA2-MCSCF geometry optimization, i.e. two states are calculated with MCSCF with equal weights, optimizing geometry for the second state. How can I see the MCSCF energy for the first state? Would the "npflg" option work here? If yes, which value should one set up?
Many Thanks!
Evgeniy