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Why the MCSCF calculation drops the n orbital from active space?

Panwang Zhou

Dear all,

Recently I carried out MCSCF calculations on a molecule where the n->pi* transition plays an important role. I selected the several lowest pi and pi* orbitals and the n orbital on the O atom of C=O group from the HF MOs. However, both the obtained MCSCF natural orbitals and MOs did not contain the n orbital. I have tested the CAS(10,9), CAS(12,11),CAS(12,10) calculations, all the optimized MCSCF orbitals drop the n orbital to the highest core orbital. This is unreasonable and I don't know why this occurs.

As an example, I supplied the input and output files of CAS(12,11) calculation results in the attachment.

Best Regards!

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