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<body class='hmmessage'><div dir='ltr'>Hi, Dear Molpro users,<br><br>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.<br><br>Any other suggestions?<br><br>Thanks a lot!<br><br>yang<br><br><br> </div></body>
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