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Hi,
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<div class="">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 :</div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> **********************************************************************************************************************************</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Program * Orbital Localization Authors: W. Meyer, H.-J. Werner</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Boys Localization</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Molecular orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1)</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Density matrix read from record 2200.2 Type=UHF/CHARGE (state 1.1)</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Fock matrix read from record 2200.2 Type=UHF/TOTAL (state 1.1)</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> ERROR: OCCUPATION NUMBERS IN GROUP 1 NOT IDENTICAL. ORBITAL: 61.1 OCC: 0 10</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> GLOBAL ERROR fehler on processor 0 </span></div>
<div class="">… 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?</div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> {locali</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> orbital,2200.2,ignore_error=1</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> save,2203.2</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> group,58.1,60.1,61.1,63.1</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> print,tran</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> }</span></div>
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<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Many Thanks,</span></div>
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<div class="">Seth Olsen, PhD.</div>
<div class="">Honorary Fellow</div>
<div class="">School of Mathematics & Physics</div>
<div class="">The University of Queensland</div>
<div class="">QLD 4072 Australia</div>
<div class="">Ph: +61 7 3365 2816</div>
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<div class="">A PGP public key for this address has been uploaded to the key servers.</div>
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