[molpro-user] How to set KEEP_WBI for "natural" localization in LOCALI?

Seth Olsen seth.olsen at uq.edu.au
Tue Aug 21 02:21:09 BST 2012

Hi Molpro,

I am trying to use the "method,natural" localization in the LOCALI program.  The NBO routine is having trouble - as mentioned in the manual - and the output suggests setting KEEP_WBI=1.  My question is, how do I do this in the context of the LOCALI program?  KEEP_WBI is an option listed for the NBO program, not LOCALI.  I tried setting it as a global variable, but this didn't work.  Any suggestions?  I attach the output (with input echoed), so that the problem may be reproduced.

An obvious suggestion would be to use the NBO routine itself.  My next message to the list will make clear that this doesn't work, due to an apparent failure to save the orbitals.

Many Thanks,


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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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