Post-KRMCSCF MO reordering

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Maksim Shundalau

Oct 12, 2021, 6:05:16 PM10/12/21
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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,


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