Classifying some molecular orbitals after Hartree-Fock calculation
Natural bond orbital (NBO) methods may help you to localized the orbitals of your system after a post-HF calculation. I'm not familiar with Molcas but I know that several computational chemistry softwares have NBO methods implemented. Take a look at this simple explanation that uses MolPro:

https://sites.lsa.umich.edu/zimmerman-lab/tutorial/electronic-structure-calculation/casscf/