<div dir="ltr"><div>Hi Seth,</div><div>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.</div><div>Rika<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 9 September 2017 at 23:19, Seth Olsen <span dir="ltr"><<a href="mailto:seth.olsen@uq.edu.au" target="_blank">seth.olsen@uq.edu.au</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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Hi,
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<div>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_<wbr>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"> *****************************<wbr>******************************<wbr>******************************<wbr>******************************<wbr>***********</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> Program * Orbital Localization         Authors:  W. Meyer, H.-J. Werner</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> Boys Localization</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> 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"> 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"> 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"> 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"> GLOBAL ERROR fehler on processor   0                                         </span></div>
<div>… 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"> {locali</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> orbital,2200.2,ignore_error=1</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> save,2203.2</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> group,58.1,60.1,61.1,63.1</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> print,tran</span></div>
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<span style="font-variant-ligatures:no-common-ligatures"> }</span></div>
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<div><span style="font-variant-ligatures:no-common-ligatures">Many Thanks,</span></div>
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<div>===========================
<div>Seth Olsen, PhD.</div>
<div>Honorary Fellow</div>
<div>School of Mathematics & Physics</div>
<div>The University of Queensland</div>
<div>QLD 4072  Australia</div>
<div>Ph: <a href="tel:+61%207%203365%202816" value="+61733652816" target="_blank">+61 7 3365 2816</a></div>
<div>===========================</div>
<div>A PGP public key for this address has been uploaded to the key servers.</div>
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