<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear Attila,<div><br></div><div>This error is very odd - which version of Molpro are you using? The input looks ok, except that I would strongly recommend putting the "state,2" directive directly after the "wf" directive.</div><div><br></div><div>best regards,</div><div><br></div><div>-Kirk</div><div><br></div><div><br><div><div>On May 27, 2014, at 11:37 AM, Attila Bende <<a href="mailto:attlbende@gmail.com">attlbende@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><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><br clear="all"><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>
***********************************************************************
</div></div></div>
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