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.
|This message contains the 3090 kb attachment|
[ MMBC.zip ]