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

Ricardo Mata ricardo.mata at gmail.com
Thu Aug 30 18:23:27 BST 2012

Dear Seth,

In cases where a density has been given, the NBO module in Molpro is only able to provide Natural Population Analysis. This is due to the fact that the code for the final NLMO step expects (for a closed shell case) to have Nocc orbitals with occupation 2 (Nocc=2*Ne, the open shell case following the same reasoning). This is why in the case you used the NBO routine, it just stopped by the NPA and continued execution. In the LOCALI case, the check didn't take place.

In short, the calculation you wish to carry out requires an extension of the current NBO routine.

Best wishes,

On Aug 21, 2012, at 3:21 AM, Seth Olsen wrote:

> 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,
> Seth
> <NLMOProblem1.out.bz2>
> ---------------------------------------------------
> 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
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