<div dir="ltr"><div><div>Actually I want to see conical intersection between two different symmetric states.Is that possible?Please suggest me something.Thank you in advance.looking for your kind reply.<br></div>Regards<br>
</div>Rameswar <br><div><div><br></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jun 26, 2014 at 11:28 AM, Rameswar Bhattacharjee <span dir="ltr"><<a href="mailto:rameswarb22@gmail.com" target="_blank">rameswarb22@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Thanks for the reply.I understood your suggestion that derivative coupling for different symmetric state may be zero.But in many literature I found the pseudo jahn teller(PJT) distortion is due to the coupling between different symmetric state.So I am thinking that may be it is not zero for all case.Here I am using "CPMCSCF,NACM"method that calculating non-adiabetic coupling.Can you suggest me some other method with CPMCSCFto get that coupling term.It will be very helpfull for me.Thank you.<br>
<br></div><div>Regards<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888"><div>Rameswar Bhattacharjee<br></div><div><br></div></font></span></div><div class="HOEnZb">
<div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jun 26, 2014 at 11:05 AM, Alexander Mitrushchenkov <span dir="ltr"><<a href="mailto:Alexander.Mitrushchenkov@u-pem.fr" target="_blank">Alexander.Mitrushchenkov@u-pem.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div>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>
<blockquote type="cite"><div><div>
<div dir="ltr">
<div>
<div>
<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>
<br clear="all">
<div>
<div>
<div>
<div><br>
-- <br>
<div dir="ltr">
<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>
</font></div>
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<br>
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<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
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</blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><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>
</font></div></div>
</div>
</div></div></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><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>
</font></div></div>
</div>