<div dir="ltr">Kirk,<div><br></div><div>I'm using Molpro 2010.1</div><div><br></div><div>Andrey</div></div><div class="gmail_extra"><br><div class="gmail_quote">2018-01-26 10:59 GMT+04:00 Peterson, Kirk <span dir="ltr"><<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word;line-break:after-white-space">
Dear Andrey,
<div><br>
</div>
<div>I don’t know why the program has activated the DK integral code, but in any event it was going to fail anyway since the number of electrons and occupations are all wrong for the case of a 10 electron ECP on Ar : the rhf and below seem to be written
for an all-electron calculation.</div>
<div><br>
</div>
<div>What version of Molpro are you using?</div>
<div><br>
</div>
<div>regards,</div>
<div><br>
</div>
<div>-Kirk<br>
<div><br>
<blockquote type="cite"><div><div class="h5">
<div>On Jan 25, 2018, at 6:03 AM, Andrey Pershin <<a href="mailto:anchizh93@gmail.com" target="_blank">anchizh93@gmail.com</a>> wrote:</div>
<br class="m_-54846305519959051Apple-interchange-newline">
</div></div><div><div><div class="h5">
<div dir="ltr">Dear colleagues,
<div><br>
</div>
<div>I try to calculate potential curves for Ar+He with ECP for Ar. I used this code:</div>
<div>
<div><font face="monospace, monospace" size="1">***,ArHe</font></div>
<div><font face="monospace, monospace" size="1"> memory,100,M</font></div>
<div><font face="monospace, monospace" size="1"> gprint,civector,orbital=2;</font></div>
<div><font face="monospace, monospace" size="1"> geometry={angstrom</font></div>
<div><font face="monospace, monospace" size="1"> Ar</font></div>
<div><font face="monospace, monospace" size="1"> He,Ar,R(i)}</font></div>
<div><font face="monospace, monospace" size="1"> R=[20.,3.3,3.1,3.0,2.9,2.6,2.<wbr>4,2.]</font></div>
<div><font face="monospace, monospace" size="1"><br>
</font></div>
<div><font face="monospace, monospace" size="1"> basis={</font></div>
<div><font face="monospace, monospace" size="1">ECP, ar, 10, 4 ;</font></div>
<div><font face="monospace, monospace" size="1">1; ! g-ul potential</font></div>
<div><font face="monospace, monospace" size="1">2,1.000000000,0.000000000;</font></div>
<div><font face="monospace, monospace" size="1">2; ! s-ul potential</font></div>
<div><font face="monospace, monospace" size="1">2,10.261721000,68.667788010;</font></div>
<div><font face="monospace, monospace" size="1">2,3.952725000,24.042766290;</font></div>
<div><font face="monospace, monospace" size="1">2; ! p-ul potential</font></div>
<div><font face="monospace, monospace" size="1">2,5.392714000,27.730763310;</font></div>
<div><font face="monospace, monospace" size="1">2,2.699967000,4.045459040;</font></div>
<div><font face="monospace, monospace" size="1">2; ! d-ul potential</font></div>
<div><font face="monospace, monospace" size="1">2,8.086235000,-8.137476960;</font></div>
<div><font face="monospace, monospace" size="1">2,4.016632000,-1.664528080;</font></div>
<div><font face="monospace, monospace" size="1">1; ! f-ul potential</font></div>
<div><font face="monospace, monospace" size="1">2,5.208459000,-3.400098450;</font></div>
<div><font face="monospace, monospace" size="1">spdfgh,1,aug-cc-pCV5Z;C;</font></div>
<div><font face="monospace, monospace" size="1">SP,1,EVEN,NPRIM=3,RATIO=2.5;</font></div>
<div><font face="monospace, monospace" size="1">spdfg,2,aug-cc-pV5Z;C;</font></div>
<div><font face="monospace, monospace" size="1"> }</font></div>
<div><font face="monospace, monospace" size="1">do i=1,#R<br>
</font></div>
<div><font face="monospace, monospace" size="1">{RHF</font></div>
<div><font face="monospace, monospace" size="1">wf,20,1,2</font></div>
<div><font face="monospace, monospace" size="1">}</font></div>
<div><font face="monospace, monospace" size="1"> {casscf</font></div>
<div><font face="monospace, monospace" size="1">closed,3,1,1,0</font></div>
<div><font face="monospace, monospace" size="1">occ,8,3,3,0;</font></div>
<div><font face="monospace, monospace" size="1">DYNW,2</font></div>
<div><font face="monospace, monospace" size="1"> wf,20,1,2;state,4</font></div>
<div>
<div><font face="monospace, monospace" size="1"> wf,20,2,2;state,3</font></div>
<div><font face="monospace, monospace" size="1"> wf,20,3,2;state,3</font></div>
<div><font face="monospace, monospace" size="1"> wf,20,4,2;state,2</font></div>
<div><font face="monospace, monospace" size="1"> wf,20,1,0;state,5</font></div>
<div><font face="monospace, monospace" size="1"> wf,20,2,0;state,3</font></div>
<div><font face="monospace, monospace" size="1"> wf,20,3,0;state,3</font></div>
<div><font face="monospace, monospace" size="1"> wf,20,4,0;state,2</font></div>
<div><font face="monospace, monospace" size="1">}</font></div>
<div><font face="monospace, monospace" size="1"> {ci;closed,3,1,1,0;occ,8,3,3,<wbr>0;orbital,ignore_error;wf,sym=<wbr>1,SPIN=2;state,4;save,5101.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(1)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(2)=energd(2)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(3)=energd(3)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(4)=energd(4)</font></div>
<div><font face="monospace, monospace" size="1"> {ci;closed,3,1,1,0;occ,8,3,3,<wbr>0;wf,sym=2,SPIN=2;state,3;<wbr>save,5102.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(5)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(6)=energd(2)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(7)=energd(3)</font></div>
<div><font face="monospace, monospace" size="1"> {ci;closed,3,1,1,0;occ,8,3,3,<wbr>0;wf,sym=3,SPIN=2;state,3;<wbr>save,5103.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(8)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(9)=energd(2)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(10)=energd(3)</font></div>
<div><font face="monospace, monospace" size="1"> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr>sym=4,SPIN=2;state,2;save,<wbr>5104.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(11)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(12)=energd(2)</font></div>
<div><font face="monospace, monospace" size="1"> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr>sym=1,SPIN=0;State,5;save,<wbr>5105.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(13)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(14)=energd(2)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(15)=energd(3)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(16)=energd(4)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(17)=energd(5)</font></div>
<div><font face="monospace, monospace" size="1"> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr>sym=2,SPIN=0;state,3;save,<wbr>5106.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(18)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(19)=energd(2)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(20)=energd(3)</font></div>
<div><font face="monospace, monospace" size="1"> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr>sym=3,SPIN=0;state,3;save,<wbr>5107.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(21)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(22)=energd(2)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(23)=energd(3)</font></div>
<div><font face="monospace, monospace" size="1"> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr>sym=4,SPIN=0;state,2;save,<wbr>5108.2}</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(24)=energd(1)</font></div>
<div><font face="monospace, monospace" size="1"> hlsdiag(25)=energd(2)</font></div>
</div>
<div>
<div><font face="monospace, monospace" size="1"><br>
</font></div>
<div><font face="monospace, monospace" size="1"> {ci;hlsmat,ls,5101.2,5102.2,<wbr>5103.2,5104.2,5105.2,5106.2,<wbr>5107.2,5108.2}</font></div>
<div><font face="monospace, monospace" size="1"><br>
</font></div>
<div><font face="monospace, monospace" size="1">enddo</font></div>
</div>
<div><br>
</div>
<div>On the RHF calculation Molpro wrote this text:<br>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace">...</font></div>
<div><font face="monospace, monospace">ATOMIC COORDINATES</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"> NR ATOM CHARGE X Y Z</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"> 1 AR 8.00 0.000000000 0.000000000 -3.441963392</font></div>
<div><font face="monospace, monospace"> 2 HE 2.00 0.000000000 0.000000000 34.352559236</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"> NUCLEAR CHARGE: 10</font></div>
<div><font face="monospace, monospace"> NUMBER OF PRIMITIVE AOS: 442</font></div>
<div><font face="monospace, monospace"> NUMBER OF SYMMETRY AOS: 327</font></div>
<div><font face="monospace, monospace"> NUMBER OF CONTRACTIONS: 309 ( 116A1 + 75B1 + 75B2 + 43A2 )</font></div>
<div><font face="monospace, monospace"> NUMBER OF CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )</font></div>
<div><font face="monospace, monospace"> NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"> NUCLEAR REPULSION ENERGY 0.42334177</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"> One-electron integrals computed with SEWARD</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"> 2nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used.</font></div>
<div><font face="monospace, monospace"><br>
</font></div>
<div><font face="monospace, monospace"> GLOBAL ERROR fehler on processor 0</font></div>
</div>
<div><br>
</div>
<div>How to check this problem?</div>
<div><br>
</div>
<div>Best Regards,<br>
</div>
<div>Andrey<br>
</div>
<div><br>
</div>
-- <br>
<div class="m_-54846305519959051gmail_signature">
<div dir="ltr">
<div style="font-size:small"><br>
</div>
<div style="font-size:small">Postgraduate Student Andrey Pershin<br>
Samara University, Samara, Russia<br>
</div>
</div>
</div>
</div>
</div>
<div id="m_-54846305519959051DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div style="font-size:small">Андрей Першин<br></div><div style="font-size:small">аспирант Самарского университета</div><div style="font-size:small">тел. +79093430429</div><div style="font-size:small">e-mail: <a href="mailto:anchizh93@gmail.com" target="_blank">anchizh93@gmail.com</a></div><div style="font-size:small"><br></div><div style="font-size:small">Postgraduate Student Andrey Pershin</div><div style="font-size:small">Samara University, Samara, Russia</div><div style="font-size:small"><div>phone. +79093430429</div><div>e-mail: <a href="mailto:anchizh93@gmail.com" target="_blank">anchizh93@gmail.com</a></div></div></div></div></div></div>
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