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<div class="moz-cite-prefix">Dear Satyam<br>
<br>
Orthogonalized h vector and vibration 7 are related by a constant.<br>
vibration 7 = h_ort/DE, where DE is the energy gap.<br>
In your case, I see from your output that DE = .8E-6 au.<br>
<br>
Best regards,<br>
<br>
Mario<br>
<br>
<br>
On 1/27/2015 13:53, Satyam Srivastava wrote:<br>
</div>
<blockquote
cite="mid:CAGE83Q3X4xoCPedKaaUeE73XxbAA7JVTDkuD_3hqArfTD5-NyA@mail.gmail.com"
type="cite">
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<div>
<div>Hi Columbus Team,<br>
</div>
I have query about topography of conical intersection, which
is done by slope.x program. I have done one conical
intersection optimization and run slope program.<br>
In LISTINGS/slopels.drt1.state2.drt1.state1 result has been
reported. In molden.nad.min 7 vibration<br>
</div>
has been given It is not matching with slopels file
particularly h orthogonal. <br>
<br>
</div>
<div>I am attaching slopels file and molden file.<br>
<br>
</div>
<div>
<div><br>
Partly output of slopels <br>
Othogonalized h vector<br>
-0.00011 0.00043 -0.00101<br>
0.00010 -0.00294 0.00379<br>
0.00146 0.00317 -0.00046<br>
-0.00032 -0.00153 0.00053<br>
0.00026 -0.00012 0.00012<br>
-0.00016 -0.00000 0.00021<br>
-0.00029 0.00094 -0.00217<br>
Partly output of molden.nad.min<br>
vibration 7 <br>
-135.92825 536.82280 -1272.23611<br>
125.13727 -3702.38831 4777.18454<br>
1834.53785 3987.19824 -577.33293<br>
-401.64617 -1926.79554 665.08073<br>
333.57008 -156.31413 144.93345<br>
-196.96061 -0.75631 267.53401<br>
-368.29635 1178.15526 -2737.98477<br>
-1190.40956 84.07895 -1267.18728<br>
-0.00095 0.00007 -0.00101<br>
<br>
<br>
Satyam Ravi
<div>
<div>
<div class="gmail_signature">
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<div>Research Scholar</div>
<div>Department of Chemical Sciences</div>
<div>Indian Institute of Science Education and
Research Mohali</div>
<div>Punjab, India</div>
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<br>
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<br>
<pre class="moz-signature" cols="72">--
--------------------------------------------------------
Dr. Mario Barbatti, Group Leader
Max-Planck-Institut für Kohlenforschung
Tel.+49-208-306-2169 Fax +49-208-306-2996
WWW: barbatti.org
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:barbatti@kofo.mpg.de">barbatti@kofo.mpg.de</a>
Follow me on Twitter: @MarioBarbatti
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