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Andrey,
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<div class="">from your output, you’ve actually set DKROLL=3 which you do not want to do. You can’t mix DK and ECPs.</div>
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<div class="">regards,</div>
<div class=""><br class="">
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<div class="">-Kirk</div>
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</div>
<div class="">PS - if in the future you want to do a DKH3 calculation without ECPs, you’ll want to use DKHO=3 (DKROLL is an antiquated keyword that just turns DKH2 on or off)<br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Jan 26, 2018, at 12:43 AM, Andrey Pershin <<a href="mailto:anchizh93@gmail.com" class="">anchizh93@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
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<div class="">Hans,</div>
<br class="">
There's failing output
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<div class="">Andrey</div>
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<div class="gmail_extra"><br class="">
<div class="gmail_quote">2018-01-26 12:30 GMT+04:00 Hans-Joachim Werner <span dir="ltr" class="">
<<a href="mailto:werner@theochem.uni-stuttgart.de" target="_blank" class="">werner@theochem.uni-stuttgart.de</a>></span>:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Andrey,<br class="">
I don’t see that problem when running your input with the current distribution (2015.1). Which program version did you use? There must be something wrong, since certainly DK should not be used with ECPs. Please send the failing output.<br class="">
Best regards<br class="">
Joachim<br class="">
<br class="">
---<br class="">
Prof. Dr. Hans-Joachim Werner<br class="">
Institut für Theoretische Chemie<br class="">
Universität Stuttgart<br class="">
Pfaffenwaldring 55<br class="">
70569 Stuttgart, Germany<br class="">
e-mail: <a href="mailto:werner@theochem.uni-stuttgart.de" class="">werner@theochem.uni-stuttgart.<wbr class="">de</a><br class="">
<div class="">
<div class="h5"><br class="">
<br class="">
<br class="">
<br class="">
> Am 25.01.2018 um 15:03 schrieb Andrey Pershin <<a href="mailto:anchizh93@gmail.com" class="">anchizh93@gmail.com</a>>:<br class="">
><br class="">
> Dear colleagues,<br class="">
><br class="">
> I try to calculate potential curves for Ar+He with ECP for Ar. I used this code:<br class="">
> ***,ArHe<br class="">
> memory,100,M<br class="">
> gprint,civector,orbital=2;<br class="">
> geometry={angstrom<br class="">
> Ar<br class="">
> He,Ar,R(i)}<br class="">
> R=[20.,3.3,3.1,3.0,2.9,2.6,2.<wbr class="">4,2.]<br class="">
><br class="">
> basis={<br class="">
> ECP, ar, 10, 4 ;<br class="">
> 1; ! g-ul potential<br class="">
> 2,1.000000000,0.000000000;<br class="">
> 2; ! s-ul potential<br class="">
> 2,10.261721000,68.667788010;<br class="">
> 2,3.952725000,24.042766290;<br class="">
> 2; ! p-ul potential<br class="">
> 2,5.392714000,27.730763310;<br class="">
> 2,2.699967000,4.045459040;<br class="">
> 2; ! d-ul potential<br class="">
> 2,8.086235000,-8.137476960;<br class="">
> 2,4.016632000,-1.664528080;<br class="">
> 1; ! f-ul potential<br class="">
> 2,5.208459000,-3.400098450;<br class="">
> spdfgh,1,aug-cc-pCV5Z;C;<br class="">
> SP,1,EVEN,NPRIM=3,RATIO=2.5;<br class="">
> spdfg,2,aug-cc-pV5Z;C;<br class="">
> }<br class="">
> do i=1,#R<br class="">
> {RHF<br class="">
> wf,20,1,2<br class="">
> }<br class="">
> {casscf<br class="">
> closed,3,1,1,0<br class="">
> occ,8,3,3,0;<br class="">
> DYNW,2<br class="">
> wf,20,1,2;state,4<br class="">
> wf,20,2,2;state,3<br class="">
> wf,20,3,2;state,3<br class="">
> wf,20,4,2;state,2<br class="">
> wf,20,1,0;state,5<br class="">
> wf,20,2,0;state,3<br class="">
> wf,20,3,0;state,3<br class="">
> wf,20,4,0;state,2<br class="">
> }<br class="">
> {ci;closed,3,1,1,0;occ,8,3,3,<wbr class="">0;orbital,ignore_error;wf,sym=<wbr class="">1,SPIN=2;state,4;save,5101.2}<br class="">
> hlsdiag(1)=energd(1)<br class="">
> hlsdiag(2)=energd(2)<br class="">
> hlsdiag(3)=energd(3)<br class="">
> hlsdiag(4)=energd(4)<br class="">
> {ci;closed,3,1,1,0;occ,8,3,3,<wbr class="">0;wf,sym=2,SPIN=2;state,3;<wbr class="">save,5102.2}<br class="">
> hlsdiag(5)=energd(1)<br class="">
> hlsdiag(6)=energd(2)<br class="">
> hlsdiag(7)=energd(3)<br class="">
> {ci;closed,3,1,1,0;occ,8,3,3,<wbr class="">0;wf,sym=3,SPIN=2;state,3;<wbr class="">save,5103.2}<br class="">
> hlsdiag(8)=energd(1)<br class="">
> hlsdiag(9)=energd(2)<br class="">
> hlsdiag(10)=energd(3)<br class="">
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr class="">sym=4,SPIN=2;state,2;save,<wbr class="">5104.2}<br class="">
> hlsdiag(11)=energd(1)<br class="">
> hlsdiag(12)=energd(2)<br class="">
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr class="">sym=1,SPIN=0;State,5;save,<wbr class="">5105.2}<br class="">
> hlsdiag(13)=energd(1)<br class="">
> hlsdiag(14)=energd(2)<br class="">
> hlsdiag(15)=energd(3)<br class="">
> hlsdiag(16)=energd(4)<br class="">
> hlsdiag(17)=energd(5)<br class="">
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr class="">sym=2,SPIN=0;state,3;save,<wbr class="">5106.2}<br class="">
> hlsdiag(18)=energd(1)<br class="">
> hlsdiag(19)=energd(2)<br class="">
> hlsdiag(20)=energd(3)<br class="">
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr class="">sym=3,SPIN=0;state,3;save,<wbr class="">5107.2}<br class="">
> hlsdiag(21)=energd(1)<br class="">
> hlsdiag(22)=energd(2)<br class="">
> hlsdiag(23)=energd(3)<br class="">
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,<wbr class="">sym=4,SPIN=0;state,2;save,<wbr class="">5108.2}<br class="">
> hlsdiag(24)=energd(1)<br class="">
> hlsdiag(25)=energd(2)<br class="">
><br class="">
> {ci;hlsmat,ls,5101.2,5102.2,<wbr class="">5103.2,5104.2,5105.2,5106.2,<wbr class="">5107.2,5108.2}<br class="">
><br class="">
> enddo<br class="">
><br class="">
> On the RHF calculation Molpro wrote this text:<br class="">
><br class="">
> ...<br class="">
> ATOMIC COORDINATES<br class="">
><br class="">
> NR ATOM CHARGE X Y Z<br class="">
><br class="">
> 1 AR 8.00 0.000000000 0.000000000 -3.441963392<br class="">
> 2 HE 2.00 0.000000000 0.000000000 34.352559236<br class="">
><br class="">
> NUCLEAR CHARGE: 10<br class="">
> NUMBER OF PRIMITIVE AOS: 442<br class="">
> NUMBER OF SYMMETRY AOS: 327<br class="">
> NUMBER OF CONTRACTIONS: 309 ( 116A1 + 75B1 + 75B2 + 43A2 )<br class="">
> NUMBER OF CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )<br class="">
> NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )<br class="">
><br class="">
><br class="">
> NUCLEAR REPULSION ENERGY 0.42334177<br class="">
><br class="">
> One-electron integrals computed with SEWARD<br class="">
><br class="">
> 2nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used.<br class="">
><br class="">
> GLOBAL ERROR fehler on processor 0<br class="">
><br class="">
> How to check this problem?<br class="">
><br class="">
> Best Regards,<br class="">
> Andrey<br class="">
><br class="">
> --<br class="">
><br class="">
> Postgraduate Student Andrey Pershin<br class="">
> Samara University, Samara, Russia<br class="">
><br class="">
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<div style="font-size:small" class="">Андрей Першин<br class="">
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<div style="font-size:small" class="">e-mail: <a href="mailto:anchizh93@gmail.com" target="_blank" class="">
anchizh93@gmail.com</a></div>
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<div style="font-size:small" class="">Postgraduate Student Andrey Pershin</div>
<div style="font-size:small" class="">Samara University, Samara, Russia</div>
<div style="font-size:small" class="">
<div class="">phone. +79093430429</div>
<div class="">e-mail: <a href="mailto:anchizh93@gmail.com" target="_blank" class="">
anchizh93@gmail.com</a></div>
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