Molcas output

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: After the calculation of the absorption spectrum of a molecule, I am trying to figure out the minimum energy path of an excited state at the CASSCF level of theory (the system is too big for CASPT2), but with CASPT2 calculation of the energy at every point (for energy correction over the MEP, and to check the order of the states, whether it changes or not). So, I am running the following MOLCAS input format: : >>Do while : &SEWARD : &SCF : &RASSCF : &MCLR : &ALASKA : &CASPT2 : &SLAPAF : >>End do : It works, but in the output it does not show any CASPT2 energy during the loop (only at the first point). Does it give it at the end of the optimization (it takes long time)? Or there can be some keyword to make the output more explicit (the CASPT2 output files are only the 'Pt2Orb', not containing energy values)? : Thanks, : M