[molpro-user] localize ligand orbital for CASSCF (standard BOYS and PIPEK didn't work)

Yang Yang yang13404 at hotmail.com
Tue Nov 12 18:12:32 GMT 2013

Hi, Dear Molpro users,

I'm working on ligand-to-metal charge transfer (LMCT) using CASSCF and CASPT2. The ligand orbitals are highly dispersed in a few atoms. I have tried to localize the orbitals using BOYS and PIPEK, but neither worked very well (NATURAL doesn't work because of symmetry). I have also tried to include LOCAO to minimize the number of contributing atoms, but this only removes atoms with small contributions---the major contributions are still from several atoms.

Any other suggestions?

Thanks a lot!


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