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Dear Andrey,
<div class=""><br class="">
</div>
<div class="">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 class=""><br class="">
</div>
<div class="">What version of Molpro are you using?</div>
<div class=""><br class="">
</div>
<div class="">regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk<br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Jan 25, 2018, at 6:03 AM, Andrey Pershin <<a href="mailto:anchizh93@gmail.com" class="">anchizh93@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">Dear colleagues,
<div class=""><br class="">
</div>
<div class="">I try to calculate potential curves for Ar+He with ECP for Ar. I used this code:</div>
<div class="">
<div class=""><font face="monospace, monospace" size="1" class="">***,ArHe</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> memory,100,M</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> gprint,civector,orbital=2;</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> geometry={angstrom</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> Ar</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> He,Ar,R(i)}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> R=[20.,3.3,3.1,3.0,2.9,2.6,2.4,2.]</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> basis={</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">ECP, ar, 10, 4 ;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">1; ! g-ul potential</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,1.000000000,0.000000000;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2; ! s-ul potential</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,10.261721000,68.667788010;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,3.952725000,24.042766290;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2; ! p-ul potential</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,5.392714000,27.730763310;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,2.699967000,4.045459040;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2; ! d-ul potential</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,8.086235000,-8.137476960;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,4.016632000,-1.664528080;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">1; ! f-ul potential</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">2,5.208459000,-3.400098450;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">spdfgh,1,aug-cc-pCV5Z;C;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">SP,1,EVEN,NPRIM=3,RATIO=2.5;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">spdfg,2,aug-cc-pV5Z;C;</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> }</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">do i=1,#R<br class="">
</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">{RHF</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">wf,20,1,2</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {casscf</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">closed,3,1,1,0</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">occ,8,3,3,0;</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">DYNW,2</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,1,2;state,4</font></div>
<div class="">
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,2,2;state,3</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,3,2;state,3</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,4,2;state,2</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,1,0;state,5</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,2,0;state,3</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,3,0;state,3</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> wf,20,4,0;state,2</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci;closed,3,1,1,0;occ,8,3,3,0;orbital,ignore_error;wf,sym=1,SPIN=2;state,4;save,5101.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(1)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(2)=energd(2)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(3)=energd(3)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(4)=energd(4)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci;closed,3,1,1,0;occ,8,3,3,0;wf,sym=2,SPIN=2;state,3;save,5102.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(5)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(6)=energd(2)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(7)=energd(3)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci;closed,3,1,1,0;occ,8,3,3,0;wf,sym=3,SPIN=2;state,3;save,5103.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(8)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(9)=energd(2)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(10)=energd(3)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=4,SPIN=2;state,2;save,5104.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(11)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(12)=energd(2)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=1,SPIN=0;State,5;save,5105.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(13)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(14)=energd(2)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(15)=energd(3)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(16)=energd(4)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(17)=energd(5)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=2,SPIN=0;state,3;save,5106.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(18)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(19)=energd(2)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(20)=energd(3)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=3,SPIN=0;state,3;save,5107.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(21)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(22)=energd(2)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(23)=energd(3)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=4,SPIN=0;state,2;save,5108.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(24)=energd(1)</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> hlsdiag(25)=energd(2)</font></div>
</div>
<div class="">
<div class=""><font face="monospace, monospace" size="1" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""> {ci;hlsmat,ls,5101.2,5102.2,5103.2,5104.2,5105.2,5106.2,5107.2,5108.2}</font></div>
<div class=""><font face="monospace, monospace" size="1" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" size="1" class="">enddo</font></div>
</div>
<div class=""><br class="">
</div>
<div class="">On the RHF calculation Molpro wrote this text:<br class="">
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class="">...</font></div>
<div class=""><font face="monospace, monospace" class="">ATOMIC COORDINATES</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""> NR ATOM CHARGE X Y Z</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""> 1 AR 8.00 0.000000000 0.000000000 -3.441963392</font></div>
<div class=""><font face="monospace, monospace" class=""> 2 HE 2.00 0.000000000 0.000000000 34.352559236</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""> NUCLEAR CHARGE: 10</font></div>
<div class=""><font face="monospace, monospace" class=""> NUMBER OF PRIMITIVE AOS: 442</font></div>
<div class=""><font face="monospace, monospace" class=""> NUMBER OF SYMMETRY AOS: 327</font></div>
<div class=""><font face="monospace, monospace" class=""> NUMBER OF CONTRACTIONS: 309 ( 116A1 + 75B1 + 75B2 + 43A2 )</font></div>
<div class=""><font face="monospace, monospace" class=""> NUMBER OF CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )</font></div>
<div class=""><font face="monospace, monospace" class=""> NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""> NUCLEAR REPULSION ENERGY 0.42334177</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""> One-electron integrals computed with SEWARD</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""> 2nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used.</font></div>
<div class=""><font face="monospace, monospace" class=""><br class="">
</font></div>
<div class=""><font face="monospace, monospace" class=""> GLOBAL ERROR fehler on processor 0</font></div>
</div>
<div class=""><br class="">
</div>
<div class="">How to check this problem?</div>
<div class=""><br class="">
</div>
<div class="">Best Regards,<br class="">
</div>
<div class="">Andrey<br class="">
</div>
<div class=""><br class="">
</div>
-- <br class="">
<div class="gmail_signature">
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<div style="font-size:small" class=""><br class="">
</div>
<div style="font-size:small" class="">Postgraduate Student Andrey Pershin<br class="">
Samara University, Samara, Russia<br class="">
</div>
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