[molpro-user] active space

lydia theochemly at gmail.com
Fri Sep 10 00:17:41 BST 2010

Dear all,
I have a question about active space in the CASSCF calulations. I
found that some empty orbitals which are not the ones I want will mix
with the active empty orbitals I choose with almost equal
contribution. Probally because those empty orbitals have similar
energies with these avtive orbitals I choose. If it has small
contribution, it can be ignored. But it is big in this situation. How
do you usually solved this problem? If you have similar experiences,
please share with me.
Thank you.

All the best,

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