[molpro-user] Wherefore art thou, ignore_error?

[Klaus Doll]

Dear Seth,
could you please post the full input, otherwise it is difficult to look 
into this,
best wishes
Klaus


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
===========================
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