Dear Dirac experts,
I’m trying to calculate PECs of the low-lying doublet and quartet states of the LiSr molecule at the HF+KRMCSCF+KRCI level of theory (spin-free). I see that after SCF calculation, the lithium’s p-orbitals have numbers from 11 to 13 and have been included in the active space for the KRMCSCF calculation. But after the KRMCSCF calculation, I see that order of orbitals is not the same, and the lithium’s p-orbitals are absent in the active space for the KRCI calculation.
How can I reorder orbitals after KRMCSCF calculation and before KRCI calculation in order to take into account lithium’s p-orbitals?
Thanks in advance,