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    Dear Attila,<br>
    <br>
    To let you know that bug was fixed and backported to 2012. You
    should probably wait for nightly built if you are using binaries; or
    wait for the next patch release if compiling from source; I also
    could send you the list of modications to make in source code if you
    are in a hurry.<br>
    <br>
    Best wishes,<br>
    <br>
    Alexander <br>
    <br>
    <div class="moz-cite-prefix">Le 29/05/2014 11:39, Attila Bende a
      écrit :<br>
    </div>
    <blockquote
cite="mid:CAEVwR8KDx20BVwRjer-W-uuiSy1j5c-7fsX1zxzEyfkL7C_CPA@mail.gmail.com"
      type="cite">
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          <div>
            <div>
              <div>
                <div>Dear Alexander,<br>
                  <br>
                </div>
                Thank you very much for your e-mail.<br>
              </div>
              I will wait till you will solve the bug.<br>
            </div>
            Good luck for it.<br>
            <br>
          </div>
          With best wishes<br>
        </div>
        Attila<br>
        <br>
      </div>
      <div class="gmail_extra"><br>
        <br>
        <div class="gmail_quote">2014-05-28 14:08 GMT+03:00 Alexander
          Mitrushchenkov <span dir="ltr"><<a moz-do-not-send="true"
              href="mailto:Alexander.Mitrushchenkov@u-pem.fr"
              target="_blank">Alexander.Mitrushchenkov@u-pem.fr</a>></span>:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0
            .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div text="#000000" bgcolor="#FFFFFF">
              <div><br>
                Dear Attila,<br>
                <br>
                I reproduced the problem. This is definitely a bug; I'll
                make a report and try to fix it quickly, will let you
                know.<br>
                <br>
                Best,<br>
                <br>
                Alexander<br>
                <br>
                <br>
                Le 27/05/2014 20:37, Attila Bende a écrit :<br>
              </div>
              <blockquote type="cite">
                <div>
                  <div class="h5">
                    <div dir="ltr">
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                            <div>
                              <div>
                                <div>
                                  <div>Dear Molpro Users,<br>
                                    <br>
                                  </div>
                                  I would appreciate if somebody could
                                  help me in what I'm doing wrong:<br>
                                </div>
                                I try to calculate the spin-orbit
                                coupling between singlet and triplet
                                states at an intersystem-crossing point.<br>
                              </div>
                              Here is my input file:<br>
                              <br>
                              Memory,700,m;<br>
                              <br>
                              geomtyp=xyz<br>
                              SYMMETRY,NOSYM<br>
                              ORIENT,MASS<br>
                              ANGSTROM<br>
                              geometry={<br>
                               O          1.1727313361      
                              -0.0000060445        2.2599820426<br>
                               C          0.1070479128      
                              -0.0000000272        <a
                                moz-do-not-send="true"
                                href="tel:1.7139330822"
                                value="+17139330822" target="_blank">1.7139330822</a><br>
                               C         -1.1675952476       
                              0.0000036053        2.<a
                                moz-do-not-send="true"
                                href="tel:5308068904"
                                value="+15308068904" target="_blank">5308068904</a><br>
                               H         -1.7677152159        0.<a
                                moz-do-not-send="true"
                                href="tel:8765733429"
                                value="+18765733429" target="_blank">8765733429</a>       

                              2.3120433520<br>
                               H         -0.<a moz-do-not-send="true"
                                href="tel:9042536227"
                                value="+19042536227" target="_blank">9042536227</a>       
                              0.0000005087        3.5773945099<br>
                               H         -1.7677222679       -0.<a
                                moz-do-not-send="true"
                                href="tel:8765604729"
                                value="+18765604729" target="_blank">8765604729</a>       

                              2.3120401966<br>
                               C          0.0164828379       
                              0.0000016090        0.<a
                                moz-do-not-send="true"
                                href="tel:2524869381"
                                value="+12524869381" target="_blank">2524869381</a><br>
                               C         -1.2224363908      
                              -0.0000003595       -0.4647798164<br>
                               C         -1.2556771576      
                              -0.0000026876       -<a
                                moz-do-not-send="true"
                                href="tel:1.9004655122"
                                value="+19004655122" target="_blank">1.9004655122</a><br>
                               C         -0.0604785123      
                              -0.0000020186       -2.6388662855<br>
                               C          1.1731820005       
                              0.0000020289       -1.9468770443<br>
                               C          <a moz-do-not-send="true"
                                href="tel:1.2342473202"
                                value="+12342473202" target="_blank">1.2342473202</a>       
                              0.0000046403       -0.5263453059<br>
                               H         -2.1524242222       
                              0.0000003221        0.0658384724<br>
                               H         -2.<a moz-do-not-send="true"
                                href="tel:2054435134"
                                value="+12054435134" target="_blank">2054435134</a>      
                              -0.0000055948       -2.3972671705<br>
                               H         -0.0792923731      
                              -0.0000042293       -3.7100063860<br>
                               H          2.0911498635       
                              0.0000038609       -2.<a
                                moz-do-not-send="true"
                                href="tel:5024525492"
                                value="+15024525492" target="_blank">5024525492</a><br>
                               H          2.1749671845       
                              0.0000072894       -0.0190116124<br>
                              }<br>
                              basis=def2-tzvp<br>
                              {hf;wf,64,1,0}<br>
{multi;occ,35;closed,27;wf,64,1,0;state,2;wf,64,1,2;state,2;rotate,35.1,37.1,0;rotate,27.1,28.1,0;maxiter,25}<br>
                              {ci;wf,64,1,0;save,3010.1;state,2;noexc}<br>
                              {ci;wf,64,1,2;save,3012.1;state,2;noexc}<br>
                              lsint<br>
                              {ci;hlsmat,ls,3010.1,3012.1}<br>
                              <br>
                            </div>
                            and I got the following error message:<br>
                            <br>
                            1PROGRAM * CI (Multireference internally
                            contracted CI)     Authors: H.-J. Werner,
                            P.J. Knowles, 1987<br>
                            <br>
                            <br>
                               ******************************<br>
                               *** Spin-orbit calculation ***<br>
                               ******************************<br>
                            <br>
                            <br>
                               Spin-orbit matrix elements<br>
                               ==========================<br>
                            <br>
                            <br>
                             Preparing effective Fock matrices<br>
                             Total X Y Z Fock matrices evaluated:    
                            3    3    3<br>
                            <br>
                             Wavefunction restored from record  3010.1 
                            Symmetry=1  S= 0.0  NSTATE=2<br>
                             ====>>> Error: both KET and BRA
                            geometries differ from current: not allowed<br>
                            <br>
                             GLOBAL ERROR fehler on processor   0<br>
                            <br>
                            <br>
                          </div>
                          Thank you very much in advance for your help.<br>
                        </div>
                        All the best<br>
                      </div>
                      Attila<br>
                      <div>
                        <div>
                          <div>
                            <div><br clear="all">
                              <div>
                                <div>
                                  <div>
                                    <div><br>
                                      -- <br>
                                      Dr. Bende Attila (PhD)<br>
                                      Senior Researcher I<br>
                                      <br>
***********************************************************************<br>
                                      National Institute of R&D of
                                      Isotopic and Molecular Technology<br>
                                      Str. Donath nr.65-103, C.P.700<br>
                                      Cluj-Napoca, R-400293, Romania<br>
                                      Phone:<a moz-do-not-send="true"
                                        href="tel:%2B40-264-584037%2C%20ext.%20194"
                                        value="+40264584037"
                                        target="_blank">+40-264-584037,
                                        ext. 194</a>, Fax: <a
                                        moz-do-not-send="true"
                                        href="tel:%2B40-264-420042"
                                        value="+40264420042"
                                        target="_blank">+40-264-420042</a><br>
                                      e-mail: <a moz-do-not-send="true"
                                        href="mailto:bende@itim-cj.ro"
                                        target="_blank">bende@itim-cj.ro</a>,
                                      <a moz-do-not-send="true"
                                        href="mailto:attlbende@yahoo.co.uk"
                                        target="_blank">attlbende@yahoo.co.uk</a><br>
                                      Web: <a moz-do-not-send="true"
                                        href="http://www.itim-cj.ro/%7Ebende/index.html"
                                        target="_blank">http://www.itim-cj.ro/~bende/index.html</a><br>
                                               <a
                                        moz-do-not-send="true"
                                        href="http://www.researcherid.com/rid/A-6539-2008"
                                        target="_blank">http://www.researcherid.com/rid/A-6539-2008</a><br>
                                      ***********************************************************************

                                    </div>
                                  </div>
                                </div>
                              </div>
                            </div>
                          </div>
                        </div>
                      </div>
                    </div>
                    <br>
                    <fieldset></fieldset>
                    <br>
                  </div>
                </div>
                <div class="">
                  <pre>_______________________________________________
Molpro-user mailing list
<a moz-do-not-send="true" href="mailto:Molpro-user@molpro.net" target="_blank">Molpro-user@molpro.net</a>
<a moz-do-not-send="true" href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre>
                </div>
              </blockquote>
              <span class="HOEnZb"><font color="#888888"> <br>
                  <br>
                  <pre cols="72">-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   <a moz-do-not-send="true" href="mailto:Alexander.Mitrushchenkov@u-pem.fr" target="_blank">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
                </font></span></div>
            <br>
            _______________________________________________<br>
            Molpro-user mailing list<br>
            <a moz-do-not-send="true"
              href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
            <a moz-do-not-send="true"
              href="http://www.molpro.net/mailman/listinfo/molpro-user"
              target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>
          </blockquote>
        </div>
        <br>
        <br clear="all">
        <br>
        -- <br>
        Dr. Bende Attila (PhD)<br>
        Senior Researcher I<br>
        <br>
***********************************************************************<br>
        National Institute of R&D of Isotopic and Molecular
        Technology<br>
        Str. Donath nr.65-103, C.P.700<br>
        Cluj-Napoca, R-400293, Romania<br>
        Phone:+40-264-584037, ext. 194, Fax: +40-264-420042<br>
        e-mail: <a moz-do-not-send="true"
          href="mailto:bende@itim-cj.ro" target="_blank">bende@itim-cj.ro</a>,
        <a moz-do-not-send="true" href="mailto:attlbende@yahoo.co.uk"
          target="_blank">attlbende@yahoo.co.uk</a><br>
        Web: <a moz-do-not-send="true"
          href="http://www.itim-cj.ro/%7Ebende/index.html"
          target="_blank">http://www.itim-cj.ro/~bende/index.html</a><br>
                 <a moz-do-not-send="true"
          href="http://www.researcherid.com/rid/A-6539-2008"
          target="_blank">http://www.researcherid.com/rid/A-6539-2008</a><br>
***********************************************************************
      </div>
    </blockquote>
    <br>
    <pre class="moz-signature" cols="72">-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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