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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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<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>
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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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<br>
<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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