<div dir="ltr"><div><div><div><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        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></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:+40-264-584037, ext. 194, Fax: +40-264-420042<br>e-mail: <a href="mailto:bende@itim-cj.ro" target="_blank">bende@itim-cj.ro</a>, <a href="mailto:attlbende@yahoo.co.uk" target="_blank">attlbende@yahoo.co.uk</a><br>
Web: <a href="http://www.itim-cj.ro/~bende/index.html" target="_blank">http://www.itim-cj.ro/~bende/index.html</a><br>         <a 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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