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Dear Andrey,
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<div class="">this problem may just be inherent in your older version of molpro, which unfortunately I don’t have built any more. The only thing I can suggest is to bootstrap that first CASSCF calculation by one with fewer states involved.  Otherwise, are you
 able to upgrade?</div>
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</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 28, 2018, at 11:06 PM, Andrey Pershin <<a href="mailto:anchizh93@gmail.com" class="">anchizh93@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">I deleted string DKROLL=3, but now I get error in CASSCF procedure. Full output in attached file</div>
<div class="gmail_extra"><br class="">
<div class="gmail_quote">2018-01-29 2:29 GMT+04:00 Peterson, Kirk <span dir="ltr" class="">
<<a href="mailto:kipeters@wsu.edu" target="_blank" class="">kipeters@wsu.edu</a>></span>:<br class="">
<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" class="">Andrey,
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</div>
<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>
<div class="">regards,</div>
<div class=""><br class="">
</div>
<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="">
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<div class="h5">
<div class="">On Jan 26, 2018, at 12:43 AM, Andrey Pershin <<a href="mailto:anchizh93@gmail.com" target="_blank" class="">anchizh93@gmail.com</a>> wrote:</div>
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<div class="">Hans,</div>
<br class="">
There's failing output
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<div class="">Andrey</div>
</div>
<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-<wbr class="">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="">
<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__maps.google.com_-3Fq-3DPfaffenwaldring-2B55-2B-250D-2B70569-2BStuttgart-2C-2BGermany-26entry-3Dgmail-26source-3Dg&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=Af-0k0jRC8E_r0oaF1zTvsqKx6OUIVWm2-3rQFNbM5I&s=FGBUbaUtEs9OhPdw6qw1x9k0dO2BKG4V-LPTrh7H7JI&e=" class="">Pfaffenwaldring
 55</a><br class="">
70569 Stuttgart, Germany<br class="">
e-mail: <a href="mailto:werner@theochem.uni-stuttgart.de" target="_blank" class="">
werner@theochem.uni-stuttgart.<wbr class="">de</a><br class="">
<div class="">
<div class="m_-518145858805228726h5"><br class="">
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<br class="">
<br class="">
> Am 25.01.2018 um 15:03 schrieb Andrey Pershin <<a href="mailto:anchizh93@gmail.com" target="_blank" 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.,3.3,3.1,3.0,2.9,2.6,2.4<wbr class="">,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;save<wbr class="">,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;save<wbr class="">,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,5104<wbr class="">.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,5105<wbr class="">.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,5106<wbr class="">.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,5107<wbr class="">.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,5108<wbr class="">.2}<br class="">
>  hlsdiag(24)=energd(1)<br class="">
>  hlsdiag(25)=energd(2)<br class="">
><br class="">
>   {ci;hlsmat,ls,5101.2,5102.2,5<wbr class="">103.2,5104.2,5105.2,5106.2,510<wbr class="">7.2,5108.2}<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="">
</div>
</div>
<span class="">>       Без вирусов. <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.avast.ru&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=qFoEQ4MVO7O9rSH9Ov0qt-L70tDSa6MN26q98pUV_OQ&s=6Fnux4THFHepMYqqVqxoqBIpSsQ3DH_qpDs32Lehra4&e=" rel="noreferrer" target="_blank" class="">
www.avast.ru</a><br class="">
> ______________________________<wbr class="">_________________<br class="">
> Molpro-user mailing list<br class="">
> <a href="mailto:Molpro-user@molpro.net" target="_blank" class="">Molpro-user@molpro.net</a><br class="">
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-- <br class="">
<div class="m_-518145858805228726gmail_signature" data-smartmail="gmail_signature">
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<div style="font-size:small" class="">Андрей Першин<br class="">
</div>
<div style="font-size:small" class="">аспирант Самарского университета</div>
<div style="font-size:small" class="">тел. +79093430429</div>
<div style="font-size:small" class="">e-mail: <a href="mailto:anchizh93@gmail.com" target="_blank" class="">
anchizh93@gmail.com</a></div>
<div style="font-size:small" class=""><br class="">
</div>
<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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<span id="m_-518145858805228726cid:8ACC5A09-0216-4395-ADF5-F0BBCEB88000" class=""><HEAR_2.6..2.out></span>_____________<wbr class="">______________________________<wbr class="">____<br class="">
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-- <br class="">
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr" class="">
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<div dir="ltr" class="">
<div style="font-size:small" class="">Андрей Першин<br class="">
</div>
<div style="font-size:small" class="">аспирант Самарского университета</div>
<div style="font-size:small" class="">тел. +79093430429</div>
<div style="font-size:small" class="">e-mail: <a href="mailto:anchizh93@gmail.com" target="_blank" class="">
anchizh93@gmail.com</a></div>
<div style="font-size:small" class=""><br class="">
</div>
<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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<span id="cid:E4EF8AB4-7CB9-45C3-A182-F2E4AB57DB7F"><HEAR_2.6..2.out></span></div>
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