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<div class="moz-cite-prefix">Hi,<br>
<br>
Maybe the error message is misleading; but it wants to say that
the derivative coupling is zero by definition between states of
different symmetry, that's why the program refuses to calculate
it. It can be easily understood if you remember that coupling is
nothing more than the derivative of overlaps at close geometries,
which is zero if symmetry is different. If your molecule is not
diatomic, and you need couplings for deformations that lower the
symmetry (and thus become allowed), you should lower the whole
symmetry from the beggining, as Alan also suggested; you do not
need in principle to switch it completely off, just remove the
symmetry that the required deformation breaks.<br>
<br>
Hope this helps,<br>
<br>
Alexander<br>
<br>
Le 25/06/2014 12:06, Rameswar Bhattacharjee a écrit :<br>
</div>
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cite="mid:CAHHTG_TnTTYogOOTo4ecHy_79yGLa4SoqjBVx+zQ54YF6XgE-w@mail.gmail.com"
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<div>Hi,<br>
</div>
I am trying to calculate the derivative coupling between two
states namely 1.1 and 2.6. The programs terminates with a
message "Non-adiabatic coupling only for same state
symmetry". Is there a way, I can calculate the derivative
coupling between states of different symmetry in
MOLPnon-adiabatic coupling can be calculated between states
of the same symmetryRO. <br>
<br>
</div>
Also, the derivative coupling program does not allow defining
frozen/core orbitals (comment: kraft: no frozen core possible
with SA_MC) which leads to a very large occupied space for
heavy molecules like Ge3H3 requiring large memory. Is there a
way, we can choose the important (active) orbitals and then do
a derivative coupling between states of different symmetry?<br>
<br>
</div>
Thanking You<br>
<br>
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-- <br>
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<div><font face="times new roman, new york, times,
serif" size="4">---------------------------------------------------------------------------------------------</font><b><font
face="times new roman, new york, times, serif"
size="4"><br>
"The man who makes no mistakes does not usually
make anything."</font></b></div>
<div><b><font face="times new roman, new york, times,
serif" size="4">
Edward John Phelps (1822-1900)</font></b></div>
<div><font face="times new roman, new york, times,
serif" size="4">---------------------------------------------------------------------------------------------<br>
<br>
Rameswar Bhattacharjee<br>
Junior Research Fellow<br>
Dept. of Spectroscopy<br>
Indian Association for the Cultivation of Science<br>
Jadavpur, Kolkata-32<br>
<br>
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<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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