Dear Kirk,<br><br>After dropping out OVL, the jobs finished successfully. Thank you very much.<br><br>Best regards,<br>Lianrui<br><p>在2017-08-29 23:15:06，胡连瑞<a href="mailto:hulianrui@iccas.ac.cn" target="_blank">hulianrui@iccas.ac.cn</a>写道：</p><blockquote name="replyContent" style="padding-left: 1ex;margin: 0px 0px 0px 0.8ex;border-left: 1px solid #ccc;"><div>
<div class="">Dear Lianrui,</div>
<div class=""><br class="">
</div>
<div class="">In general this shouldn’t be a problem. Do you get the same result when you leave out the OVL option in the start?</div>
<div class=""><br class="">
</div>
<div class="">regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
</div>
<div>
<blockquote type="cite" class="">
<div class="">On Aug 28, 2017, at 9:08 PM, 胡连瑞 <<a href="mailto:hulianrui@iccas.ac.cn" class="">hulianrui@iccas.ac.cn</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Dear molpro users,</font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><br class="">
</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Using the 2012 version, when I trying to read initial guess from a different geometry, with an input file like this one</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">***,1m-c1ts-c7,dft cc-pVDZ reading guess from 3m-add1-c2.wfu</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">memory,800,m</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">file,2,1m-c1ts-c7.wfu,old</font></span></div>
<font face="宋体" size="3" class=""></font>
<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">gprint,basis,civector;</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">gthresh,printci=0.05;</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">orient,noorient;</font></span></div>
<font face="宋体" size="3" class=""></font>
<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">geometry={angstrom;</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">1 Ni<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>0.43638300<span style="mso-spacerun: yes;" class="">
</span>1.56107200<span style="mso-spacerun: yes;" class=""> </span>3.29811200</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">2 O<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>1.89542900<span style="mso-spacerun: yes;" class="">
</span>0.10681300<span style="mso-spacerun: yes;" class=""> </span>3.60920000</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">2 O<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>1.40053400<span style="mso-spacerun: yes;" class="">
</span>2.28216500<span style="mso-spacerun: yes;" class=""> </span>4.70817500</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">2 O<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>-0.90119100<span style="mso-spacerun: yes;" class="">
</span>2.87583000<span style="mso-spacerun: yes;" class=""> </span>4.00207400</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span><span style="mso-spacerun: yes;" class=""> </span>0<span style="mso-spacerun: yes;" class="">
</span>0.57112500<span style="mso-spacerun: yes;" class=""> </span>2.25120900<span style="mso-spacerun: yes;" class="">
</span>-0.04106600</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>-0.39327900<span style="mso-spacerun: yes;" class="">
</span>3.73582700<span style="mso-spacerun: yes;" class=""> </span>4.91127100</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>0.93945700<span style="mso-spacerun: yes;" class="">
</span>3.45861400<span style="mso-spacerun: yes;" class=""> </span>5.27645000</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>1.76724600<span style="mso-spacerun: yes;" class="">
</span>4.16986300<span style="mso-spacerun: yes;" class=""> </span>6.16244600</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span><span style="mso-spacerun: yes;" class=""> </span>0<span style="mso-spacerun: yes;" class="">
</span>3.03642600<span style="mso-spacerun: yes;" class=""> </span>3.69065300<span style="mso-spacerun: yes;" class="">
</span>6.46175400</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>3.47958800<span style="mso-spacerun: yes;" class="">
</span>2.48680000<span style="mso-spacerun: yes;" class=""> </span>5.88946900</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>2.63970300<span style="mso-spacerun: yes;" class="">
</span>1.79528200<span style="mso-spacerun: yes;" class=""> </span>5.01821200</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">3 C<span style="mso-spacerun: yes;" class="">
</span>0<span style="mso-spacerun: yes;" class=""> </span>2.87371900<span style="mso-spacerun: yes;" class="">
</span>0.51233500<span style="mso-spacerun: yes;" class=""> </span>4.40883800</font></span></div>
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<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">}</font></span></div>
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<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
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<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">basis={</font></span></div>
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<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">ni=wcvtz-dk</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">h=vdz-dk</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">c=vdz-dk</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">o=vdz-dk}</font></span></div>
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<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">dkroll=1</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">dkho=2</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><br class="">
</font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">{multi; start,2144.2,ovl,nocheck; occ,77; closed,65; maxit,40; wf,142,1,0; state,1; wf,142,1,2; state,1; canorb,2145.2,state=1.1}</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><br class="">
</font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">put,molden,1m-c1ts-c7.molden;orb,2140.2</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">it’s always
</font><a name="OLE_LINK4" target="_blank" class=""></a><a name="OLE_LINK3" target="_blank" class=""><span style="mso-bookmark: OLE_LINK4;" class=""><font face="Calibri" class="">stuck</font></span></a><font face="Calibri" class=""> in the first iteration step
like this</font></span></div>
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<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">……</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Number of orbital rotations:<span style="mso-spacerun: yes;" class="">
</span>23187<span style="mso-spacerun: yes;" class=""> </span>(<span style="mso-spacerun: yes;" class="">
</span>780 Core/Active<span style="mso-spacerun: yes;" class=""> </span>18915 Core/Virtual<span style="mso-spacerun: yes;" class="">
</span>0 Active/Active<span style="mso-spacerun: yes;" class=""> </span>3492 Active/Virtual)</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes;" class=""> </span>Total number of variables:<span style="mso-spacerun: yes;" class="">
</span>1504227</font></span></div>
<font face="宋体" size="3" class=""></font>
<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
<font face="宋体" size="3" class=""></font>
<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes;" class=""> </span>ITER. MIC<span style="mso-spacerun: yes;" class="">
</span>NCI<span style="mso-spacerun: yes;" class=""> </span>NEG<span style="mso-spacerun: yes;" class="">
</span>ENERGY(VAR)<span style="mso-spacerun: yes;" class=""> </span>ENERGY(PROJ)<span style="mso-spacerun: yes;" class="">
</span>ENERGY CHANGE<span style="mso-spacerun: yes;" class=""> </span>GRAD(0)<span style="mso-spacerun: yes;" class="">
</span>GRAD(ORB) <span style="mso-spacerun: yes;" class=""> </span>GRAD(CI)<span style="mso-spacerun: yes;" class="">
</span>STEP<span style="mso-spacerun: yes;" class=""> </span>TIME</font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><br class="">
</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Is molpro prohibits reading initial guess from a different structures? Any suggestions?</font></span></div>
<font face="宋体" size="3" class=""></font>
<p style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""> </font></span></p>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Best wishes,</font></span></div>
<font face="宋体" size="3" class=""></font>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Lianrui</font></span></div>
<font face="宋体" size="3" class=""></font><br class="">
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<span class=""></span><br class="">
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