Post-KRMCSCF MO reordering

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Maksim Shundalau

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Oct 12, 2021, 6:05:16 PMOct 12
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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,

Maksim. 

lisr-krmcscf-krci_lisr-10-000.out
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