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Dear Attila,<br>
<br>
To let you know that bug was fixed and backported to 2012. You
should probably wait for nightly built if you are using binaries; or
wait for the next patch release if compiling from source; I also
could send you the list of modications to make in source code if you
are in a hurry.<br>
<br>
Best wishes,<br>
<br>
Alexander <br>
<br>
<div class="moz-cite-prefix">Le 29/05/2014 11:39, Attila Bende a
écrit :<br>
</div>
<blockquote
cite="mid:CAEVwR8KDx20BVwRjer-W-uuiSy1j5c-7fsX1zxzEyfkL7C_CPA@mail.gmail.com"
type="cite">
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<div>Dear Alexander,<br>
<br>
</div>
Thank you very much for your e-mail.<br>
</div>
I will wait till you will solve the bug.<br>
</div>
Good luck for it.<br>
<br>
</div>
With best wishes<br>
</div>
Attila<br>
<br>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">2014-05-28 14:08 GMT+03:00 Alexander
Mitrushchenkov <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Alexander.Mitrushchenkov@u-pem.fr"
target="_blank">Alexander.Mitrushchenkov@u-pem.fr</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div><br>
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 <a
moz-do-not-send="true"
href="tel:1.7139330822"
value="+17139330822" target="_blank">1.7139330822</a><br>
C -1.1675952476
0.0000036053 2.<a
moz-do-not-send="true"
href="tel:5308068904"
value="+15308068904" target="_blank">5308068904</a><br>
H -1.7677152159 0.<a
moz-do-not-send="true"
href="tel:8765733429"
value="+18765733429" target="_blank">8765733429</a>
2.3120433520<br>
H -0.<a moz-do-not-send="true"
href="tel:9042536227"
value="+19042536227" target="_blank">9042536227</a>
0.0000005087 3.5773945099<br>
H -1.7677222679 -0.<a
moz-do-not-send="true"
href="tel:8765604729"
value="+18765604729" target="_blank">8765604729</a>
2.3120401966<br>
C 0.0164828379
0.0000016090 0.<a
moz-do-not-send="true"
href="tel:2524869381"
value="+12524869381" target="_blank">2524869381</a><br>
C -1.2224363908
-0.0000003595 -0.4647798164<br>
C -1.2556771576
-0.0000026876 -<a
moz-do-not-send="true"
href="tel:1.9004655122"
value="+19004655122" target="_blank">1.9004655122</a><br>
C -0.0604785123
-0.0000020186 -2.6388662855<br>
C 1.1731820005
0.0000020289 -1.9468770443<br>
C <a moz-do-not-send="true"
href="tel:1.2342473202"
value="+12342473202" target="_blank">1.2342473202</a>
0.0000046403 -0.5263453059<br>
H -2.1524242222
0.0000003221 0.0658384724<br>
H -2.<a moz-do-not-send="true"
href="tel:2054435134"
value="+12054435134" target="_blank">2054435134</a>
-0.0000055948 -2.3972671705<br>
H -0.0792923731
-0.0000042293 -3.7100063860<br>
H 2.0911498635
0.0000038609 -2.<a
moz-do-not-send="true"
href="tel:5024525492"
value="+15024525492" target="_blank">5024525492</a><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:<a moz-do-not-send="true"
href="tel:%2B40-264-584037%2C%20ext.%20194"
value="+40264584037"
target="_blank">+40-264-584037,
ext. 194</a>, Fax: <a
moz-do-not-send="true"
href="tel:%2B40-264-420042"
value="+40264420042"
target="_blank">+40-264-420042</a><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>
***********************************************************************
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
</div>
</div>
<div class="">
<pre>_______________________________________________
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<span class="HOEnZb"><font color="#888888"> <br>
<br>
<pre 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 moz-do-not-send="true" href="mailto:Alexander.Mitrushchenkov@u-pem.fr" target="_blank">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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</blockquote>
</div>
<br>
<br clear="all">
<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>
***********************************************************************
</div>
</blockquote>
<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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