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      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>
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cite="mid:CAEVwR8K6ZnpXQu2vJi72008w3zeTnA_VuPEHFuM6SuQTjPa=rg@mail.gmail.com"
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                    <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>
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                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       
                1.7139330822<br>
                 C         -1.1675952476        0.0000036053       
                2.5308068904<br>
                 H         -1.7677152159        0.8765733429       
                2.3120433520<br>
                 H         -0.9042536227        0.0000005087       
                3.5773945099<br>
                 H         -1.7677222679       -0.8765604729       
                2.3120401966<br>
                 C          0.0164828379        0.0000016090       
                0.2524869381<br>
                 C         -1.2224363908       -0.0000003595      
                -0.4647798164<br>
                 C         -1.2556771576       -0.0000026876      
                -1.9004655122<br>
                 C         -0.0604785123       -0.0000020186      
                -2.6388662855<br>
                 C          1.1731820005        0.0000020289      
                -1.9468770443<br>
                 C          1.2342473202        0.0000046403      
                -0.5263453059<br>
                 H         -2.1524242222        0.0000003221       
                0.0658384724<br>
                 H         -2.2054435134       -0.0000055948      
                -2.3972671705<br>
                 H         -0.0792923731       -0.0000042293      
                -3.7100063860<br>
                 H          2.0911498635        0.0000038609      
                -2.5024525492<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>
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              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>
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                      <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:+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>
***********************************************************************
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      <pre wrap="">_______________________________________________
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    <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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