<html>
  <head>
    <meta http-equiv="Content-Type" content="text/html; charset=utf-8">
  </head>
  <body text="#000000" bgcolor="#FFFFFF">
    <p>Dear Klaus,</p>
    <p>thank you very much!</p>
    <p><br>
    </p>
    <p>Best regards,</p>
    <p>Martin<br>
    </p>
    <br>
    <div class="moz-cite-prefix">On 11/03/2017 09:08 AM, Klaus Doll
      wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:b5d6f049-2db3-40e2-bb7b-3d3aab34bb91@theochem.uni-stuttgart.de">
      <meta http-equiv="Content-Type" content="text/html; charset=utf-8">
      Dear Martin,<br>
      I did the following changes, and after that the input runs with
      Molpro2015:<br>
      <br>
      1) In this case, you loop over geometries and basis set. Then one
      should make sure that the<br>
      multi calculation uses the wave function from the most recent
      hf-scf calculation.<br>
      <br>
      Because of this, I inserted<br>
       save,2130.2<br>
      in the hf-scf part, and<br>
      start,2130.2;<br>
      in the multi part.<br>
      <br>
      2) At the end of the loop, it is better to delete the stored
      files. It may cause problems<br>
      if you have a new basis set and the code tries to use a wave
      function from a different basis set for the restart:<br>
      <br>
      delete,2<br>
      <br>
      and  I removed<br>
      file,1,n2.int,new;<br>
      file,2,n2.wfu,new;<br>
      <br>
      3) After this, the input doesn't run properly, because the
      variable names are too long, and the parser couldn't<br>
      cope with it. Especially $mybasestypes(j) got misinterpreted, and
      I use now $mybtyp(j)<br>
      <br>
      The  input is attached (I removed some of the basis sets to reduce
      the computational effort ).<br>
      best wishes,<br>
      Klaus<br>
      <br>
      <br>
      <br>
      <div class="moz-cite-prefix">On 24.10.2017 11:36, Martin Beseda
        wrote:<br>
      </div>
      <blockquote type="cite"
        cite="mid:abe4f113-eb61-5986-8924-c54e6ba358af@vsb.cz">Hello, <br>
        <br>
        I'm trying to compute the potential energy of N2 molecule with
        Molpro, but I've encountered the problem I can't solve on my
        own. I need to compute the energy for several different bases.
        The problem is, <br>
        <br>
        that Molpro crashes on the 2nd iteration with the error message
        <br>
        <br>
         ?ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS: SYM=1  N= 11 
        M=  3  N-M=  8 NV=  9 <br>
        <br>
        I've read about it in the documentation (<a
          class="moz-txt-link-freetext"
          href="http://www.molpro.net/info/2010.1/doc/manual/node623.html"
          moz-do-not-send="true">http://www.molpro.net/info/2010.1/doc/manual/node623.html</a>)
        and so I tried using the parameter START,ATDEN , but with no
        success - the error is still present. <br>
        <br>
        <br>
        Here we can see my code: <br>
        <br>
        ***, N2 <br>
        memory,256,m; <br>
        <br>
        file,1,n2.int,new; <br>
        file,2,n2.wfu,new; <br>
        <br>
        gprint,basis; <br>
        gprint,orbital; <br>
        gprint,civector; <br>
        <br>
        Rs = [ 0.9, 0.95, 1.0, 1.05, 1.1, 1.15, 1.2, 1.3, 1.4, 1.5, 1.6,
        1.8, 2.0,\ <br>
               2.4, 2.8, 3.2, 3.6, 4.0, 5.0 ]; <br>
        <br>
        $mybases=[     VDZ, AVDZ, VTZ,  AVTZ, VQZ,  VQZ,   AVQZ, AVQZ, 
        V5Z,  V5Z,   V5Z,    AV5Z, AV5Z,  AV5Z,   V6Z,  V6Z, V6Z,   
        V6Z,     AV6Z, AV6Z,  AV6Z,   AV6Z] <br>
        $mybasestypes=[spd, spd,  spdf, spdf, spdf, spdfg, spdf, spdfg,
        spdf, spdfg, spdfgh, spdf, spdfg, spdfgh, spdf, spdfg, spdfgh,
        spdfghi, spdf, spdfg, spdfgh, spdfghi] <br>
        <br>
        <br>
        do j=1,#mybases <br>
            do i=1,#Rs <br>
        <br>
                R=Rs(i)*angstrom; <br>
        <br>
                basis={ <br>
                    $mybasestypes(j),N,$mybases(j);C; <br>
                } <br>
        <br>
                symmetry,x,y,z; <br>
        <br>
                geometry={ <br>
                N1; <br>
                N2,N1,R; <br>
                } <br>
        <br>
                int; <br>
        <br>
                {hf-scf; <br>
                 occ,3,1,1,0,2,0,0,0; <br>
                 wf,14,1,0; <br>
        <br>
                 start,atden; <br>
                } <br>
        <br>
                ! Now calculates 1Sigma_g^+ <br>
        <br>
                {multi; <br>
                 occ,3,1,1,0,3,1,1,0; <br>
                 closed,1,0,0,0,1,0,0,0; <br>
                 wf,14,1,0; <br>
                } <br>
                nrj_mcsig1(i)=energy; <br>
        <br>
                {mrci; <br>
                 occ,3,1,1,0,3,1,1,0; <br>
                 closed,1,0,0,0,1,0,0,0; <br>
                 core,1,0,0,0,1,0,0,0; <br>
                 wf,14,1,0; <br>
                } <br>
                nrj_mrsig1(i)=energy; <br>
        <br>
                ! <br>
                printbasis(i)='$mybases(j)' <br>
                printbasistypes(i)='$mybasestypes(j)' <br>
        <br>
            enddo <br>
        <br>
        table,printbasis,printbasistypes,rs,nrj_mcsig1,nrj_mrsig1; <br>
            print,table; <br>
            noprint,heading,title; <br>
            type,csv; <br>
            save,n2_ground_mrci.csv; <br>
        <br>
        enddo <br>
        ---; <br>
        <br>
        So, what could I do to get rid of this error? Thank you very
        much for all your answers and suggestions. <br>
        <br>
        <br>
        Best regards, <br>
        <br>
        Martin Beseda <br>
        <br>
        <br>
        <br>
        <fieldset class="mimeAttachmentHeader"></fieldset>
        <br>
        <pre wrap="">_______________________________________________
Molpro-user mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Molpro-user@molpro.net" moz-do-not-send="true">Molpro-user@molpro.net</a>
<a class="moz-txt-link-freetext" href="http://www.molpro.net/mailman/listinfo/molpro-user" moz-do-not-send="true">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre>
      </blockquote>
      <br>
      <pre class="moz-signature" cols="72">-- 
Klaus Doll
University of Stuttgart
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:doll@theochem.uni-stuttgart.de" moz-do-not-send="true">doll@theochem.uni-stuttgart.de</a>
phone:  +49 (0)711-685-64425
</pre>
      <br>
      <fieldset class="mimeAttachmentHeader"></fieldset>
      <br>
      <pre wrap="">_______________________________________________
Molpro-user mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>
<a class="moz-txt-link-freetext" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre>
    </blockquote>
    <br>
    <div class="moz-signature">-- <br>
      <div class="">
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><b class=""><span
              style="font-size: 10pt; font-family: Arial; color: rgb(36,
              34, 90);" class="" lang="CS">Ing. Martin Beseda</span></b>
          <span style="font-size: 11pt; font-family: 'Times New Roman';"
            class="" lang="EN-GB"><o:p class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><span style="font-size: 9pt;
            font-family: Arial; color: rgb(106, 106, 108);" class=""
            lang="EN-GB">Research assistant</span>
          <span style="font-size: 11pt; font-family: 'Times New Roman';"
            class="" lang="EN-GB"><o:p class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><span style="font-size: 9pt;
            font-family: Arial; color: rgb(106, 106, 108);" class=""
            lang="EN-GB">Parallel algorithms research lab</span>
          <span style="font-size: 11pt; font-family: 'Times New Roman';"
            class="" lang="EN-GB"><o:p class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><span style="font-family:
            'Times New Roman';" class="" lang="EN-GB"> </span><span
            style="font-size: 11pt; font-family: 'Times New Roman';"
            class="" lang="EN-GB"><o:p class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><b class=""><span
              style="font-size: 9pt; font-family: Arial; color: rgb(36,
              34, 90);" class="" lang="EN-GB">IT4</span></b><b class=""><span
              style="font-size: 9pt; font-family: Arial; color: rgb(0,
              155, 221);" class="" lang="EN-GB">Innovations</span></b><b
            class=""><span style="font-size: 9pt; font-family: Arial;
              color: rgb(136, 136, 136);" class="" lang="EN-GB"> </span></b><b
            class=""><span style="font-size: 9pt; font-family: Arial;
              color: rgb(175, 29, 31);" class="" lang="EN-GB">national
              supercomputing center</span></b><span style="font-size:
            11pt; font-family: 'Times New Roman';" class="" lang="EN-GB"><o:p
              class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><span style="font-size: 9pt;
            font-family: Arial; color: rgb(136, 136, 136);" class=""
            lang="EN-GB">VŠB – Technical University of Ostrava</span><span
            style="font-size: 11pt; font-family: 'Times New Roman';"
            class="" lang="EN-GB"><o:p class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><span style="font-size: 9pt;
            font-family: Arial; color: rgb(136, 136, 136);" class=""
            lang="EN-GB">Studentska 6231/1B  |   708 00 Ostrava-Poruba  
            |   Czech Republic</span><span style="font-size: 11pt;
            font-family: 'Times New Roman';" class="" lang="EN-GB"><o:p
              class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><span style="font-family:
            'Times New Roman';" class="" lang="EN-GB"> </span><span
            style="font-size: 11pt; font-family: 'Times New Roman';"
            class="" lang="EN-GB"><o:p class=""></o:p></span></div>
        <div style="margin: 0cm 0cm 0.0001pt; font-size: 12pt;
          font-family: Calibri;" class=""><span style="font-size: 9pt;
            font-family: Arial; color: rgb(0, 155, 221);" class="">e-mail:</span><span
            style="font-size: 9pt; font-family: Arial; color: rgb(136,
            136, 136);" class=""> </span><a
            href="mailto:ondrej.vysocky@vsb.cz" style="color: rgb(149,
            79, 114);" class=""><span style="font-size: 9pt;
              font-family: Arial; color: blue;" class="">martin.beseda@vsb.cz</span></a><span
            style="font-size: 9pt; font-family: Arial; color: rgb(136,
            136, 136);" class=""> |   </span><span style="font-size:
            9pt; font-family: Arial; color: rgb(0, 155, 221);" class="">web:</span><span
            style="font-size: 9pt; font-family: Arial; color: rgb(136,
            136, 136);" class=""> </span><a href="https://www.it4i.cz/"
            style="color: rgb(149, 79, 114);" class=""><span
              style="font-size: 9pt; font-family: Arial; color: rgb(106,
              106, 108);" class="">www.it4i.cz</span></a><span
            style="font-size: 9pt; font-family: Arial; color: rgb(136,
            136, 136);" class="">  |   </span><span style="font-size:
            9pt; font-family: Arial; color: rgb(0, 155, 221);" class="">phone:</span><span
            style="font-size: 9pt; font-family: Arial; color: rgb(136,
            136, 136);" class=""> +420 </span><span style="font-size:
            9pt; font-family: Arial; color: rgb(106, 106, 108);"
            class="">597 329 548</span></div>
      </div>
    </div>
  </body>
</html>