[molpro-user] Localizing orbitals with different occupations?

Seth Olsen seth.olsen at uq.edu.au
Sun Nov 6 04:52:15 GMT 2011

Hi Molproers,

I'm trying to use the locali program to generate initial orbitals for a SA-CASSCF, using UHF charge-natural orbitals as a reference set.  The problem I'm having is that the localization program is refusing to do localizations that don't leave the state invariant.  I'm wondering if anyone knows some clever ways to get around this - perhaps by setting the occupation numbers of the input orbitals to arbitrary occupations, so that the program allows the localization to proceed.  Is there a way to do this within molpro?



Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland

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