Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

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!

This message contains the 3090 kb attachment
[ ]

[ Previous ] [ Next ] [ Index ]           Wed Mar 18 '15 10:04am
[ Reply ] [ Edit ] [ Delete ]           This message read 699 times