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Hi, this is some weird problems with orbital resolutions. What kind
of active spaces are you using for the MCSCF and MR-CIS jobs? And
what is the orbital resolution in mcscfin (the FCIORB keyword)?<br>
<br>
Is the mcscf converged?<br>
<br>
-Felix<br>
<br>
<div class="moz-cite-prefix">On 12/16/2015 01:17 PM, Akshayakumar
Rauta wrote:<br>
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cite="mid:CAAXbJWeVeYO-RV+V0WMsqv87J4UTWigWNNXOHdJZi1mJ__GvuQ@mail.gmail.com"
type="cite">
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<div>Dear Thomas,<br>
<br>
</div>
Thank you, but when i opened the cigrdls file i could not
find any clue, so here i attached the cigrdls file of WORK
directory<br>
.<br>
</div>
With Regards,<br>
<br>
</div>
Akshaya Kumar Rauta<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On 16 December 2015 at 15:30, Thomas
Mueller <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:th.mueller@fz-juelich.de" target="_blank">th.mueller@fz-juelich.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex"><span
class="">On Tue, 15 Dec 2015, Akshayakumar Rauta wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear COLUMBUS users,<br>
while calculating non adiabatic coupling and ci gradient
at MRCIS level i found that the the non adiabatic
coupling vector is calculated but the GRADIENT is not
calculated and gave a<br>
message<br>
"cannot open file: bummer in cigrd.x"<br>
<br>
please suggest me how to overcome the problem<br>
</blockquote>
<br>
<br>
</span>
Dear Akshaya Kumar,<br>
<br>
since the problem occurred in cigrd.x please have<br>
look at WORK/cigrdls and check what it complains<br>
about.<br>
<br>
Regards,<br>
<br>
Thomas<br>
<br>
<br>
<br>
-----------------------------------------------------------<br>
Dr. Thomas Mueller<br>
Institute for Advanced Simulation (IAS)<br>
Juelich Supercomputing Centre (JSC)<br>
<br>
Phone: +49-2461-61-3175<br>
Fax: +49-2461-61-6656<br>
E-mail: <a moz-do-not-send="true"
href="mailto:th.mueller@fz-juelich.de" target="_blank">th.mueller@fz-juelich.de</a><br>
WWW: <a moz-do-not-send="true"
href="http://www.fz-juelich.de/jsc/" rel="noreferrer"
target="_blank">http://www.fz-juelich.de/jsc/</a><br>
<br>
JSC is the coordinator of the<br>
John von Neumann Institute for Computing (NIC)<br>
and member of the<br>
Gauss Centre for Supercomputing (GCS)<br>
-----------------------------------------------------------<br>
<br>
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52425 Juelich<br>
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Eingetragen im Handelsregister des Amtsgerichts Dueren Nr.
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Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen
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<br>
</blockquote>
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<pre class="moz-signature" cols="72">--
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
<a class="moz-txt-link-abbreviated" href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a>
<a class="moz-txt-link-freetext" href="http://homepage.univie.ac.at/felix.plasser/">http://homepage.univie.ac.at/felix.plasser/</a>
Tel.: +43-1-4277-52757</pre>
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