[molpro-user] Wherefore art thou, ignore_error?

[Rika Kobayashi]

Hi Seth,
WRT "the 2009 version (which is no longer available on the facilty I’m
using)". I fielded a helpdesk question from you where I pointed you to our
2009 version. Didn't hear back from you. 2009 is working for me.
Rika

On 9 September 2017 at 23:19, Seth Olsen <seth.olsen at uq.edu.au> wrote:

> Hi,
>
> I am trying to use locali to localize UHF natural orbitals in groups.  In
> the mists of time (v2009.1) I used “orbital,<rec.file>,ignore_error to
> localize across the occupation/energy gap, but now it does not work.  For
> the input below, the job terminates in :
>  ***********************************************************
> ***********************************************************************
>
>
>  Program * Orbital Localization         Authors:  W. Meyer, H.-J. Werner
>
>  Boys Localization
>
>  Molecular orbitals read from record     2200.2  Type=UHF/NATURAL (state
> 1.1)
>  Density matrix read from record         2200.2  Type=UHF/CHARGE (state
> 1.1)
>  Fock matrix read from record            2200.2  Type=UHF/TOTAL (state 1.1)
>
>  ERROR: OCCUPATION NUMBERS IN GROUP 1 NOT IDENTICAL. ORBITAL:  61.1  OCC:
>   0  10
>
>  GLOBAL ERROR fehler on processor   0
>
> … which is interesting, because an identical input worked in the 2009
> version (which is no longer available on the facilty I’m using).  Here is
> the locali input deck (I have run both “ignore_error” and also
> “ignore_error=1” as options to the orbital card, but neither appears to
> work…  what has changed?
>  {locali
>  orbital,2200.2,ignore_error=1
>  save,2203.2
>  group,58.1,60.1,61.1,63.1
>  print,tran
>  }
>
> Many Thanks,
> ===========================
> Seth Olsen, PhD.
> Honorary Fellow
> School of Mathematics & Physics
> The University of Queensland
> QLD 4072  Australia
> Ph: +61 7 3365 2816 <+61%207%203365%202816>
> ===========================
> A PGP public key for this address has been uploaded to the key servers.
>
>
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