<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>Â OÂ Â Â Â Â Â Â Â Â 1.1727313361Â Â Â Â Â Â -0.0000060445Â Â Â Â Â Â Â 2.2599820426<br>Â CÂ Â Â Â Â Â Â Â Â 0.1070479128Â Â Â Â Â Â -0.0000000272Â Â Â Â Â Â Â 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)Â Â Â Â Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br>Â Â ******************************<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>Â Â Â Â Â <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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