From owner-chemistry@ccl.net Fri Apr  7 14:00:00 2006
From: "Shaohui Zheng szheng3 .. gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: nbo 5.0 analysis for J-coupling
Message-Id: <-31454-060407134602-9190-9npsmt30WZS6VIpp5HwFtA{}server.ccl.net>
X-Original-From: "Shaohui Zheng" <szheng3[#]gmail.com>
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Date: Fri, 7 Apr 2006 13:45:54 -0400
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Sent to CCL by: "Shaohui Zheng" [szheng3+*+gmail.com]
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Dear All,
           I tried to do natural bond orbital analysis for J-coupling. But =
I
got
very bad result and unresonable J-coupling comparing with expreimental
data.

Here is my input file.

%chk=3Dfile
#ubp86/6-311g*  Pop=3Dnboread field=3Df(1)200

This is for spin-spin

0,1
atoms coordination

$NBO file=3Dfile_1 NJC  $end

--link1--
%chk=3Dfile
#ubp86/6-311g*  Pop=3Dnboread field=3Df(1)200 guess=3Dread geom=3Dallcheckp=
oint

$nbo file=3Dfile_2 NJC print=3D0 $end

--link1--
%chk=3Dfile
#ubp86/6-311g*  Pop=3Dnboread field=3Df(1)200 guess=3Dread geom=3Dallcheckp=
oint

$nbo file=3Dfile_3 NJC print=3D0 $end

--link1--
%chk=3Dfile
#ubp86/6-311g*  Pop=3Dnboread field=3Df(1)200 guess=3Dread geom=3Dallcheckp=
oint

$nbo file=3Dfile_4 NJC print=3D0 $end

Any help will be highly appreciated.
Best regards,
Shaohui
--
shaohui zheng
Ph.D. Candidate: Computational chemistry
Department of Chemistry
345 Natural Sciences Complex
University at Buffalo
State University of New York
Buffalo, NY 14260-3000

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<div>Dear All,</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; I tried t=
o do natural bond orbital&nbsp;analysis for J-coupling.&nbsp;But I got</div=
>
<div>very bad result and unresonable J-coupling comparing with expreimental=
 data.&nbsp;</div>
<div>&nbsp;</div>
<div>Here is my input file.</div>
<div>&nbsp;</div>
<div>%chk=3Dfile<br>#ubp86/6-311g*&nbsp; Pop=3Dnboread field=3Df(1)200</div=
>
<p>This is for spin-spin</p>
<p>0,1<br>atoms coordination</p>
<p>$NBO file=3Dfile_1 NJC&nbsp; $end</p>
<p>--link1--<br>%chk=3Dfile<br>#ubp86/6-311g*&nbsp; Pop=3Dnboread field=3Df=
(1)200 guess=3Dread geom=3Dallcheckpoint</p>
<p>$nbo file=3Dfile_2 NJC print=3D0 $end</p>
<p>--link1--<br>%chk=3Dfile<br>#ubp86/6-311g*&nbsp; Pop=3Dnboread field=3Df=
(1)200 guess=3Dread geom=3Dallcheckpoint</p>
<p>$nbo file=3Dfile_3 NJC print=3D0 $end</p>
<p>--link1--<br>%chk=3Dfile<br>#ubp86/6-311g*&nbsp; Pop=3Dnboread field=3Df=
(1)200 guess=3Dread geom=3Dallcheckpoint</p>
<p>$nbo file=3Dfile_4 NJC print=3D0 $end<br></p>
<div><br clear=3D"all">Any help will be highly appreciated.</div>
<div>Best regards,</div>
<div>Shaohui<br>-- <br>shaohui zheng<br>Ph.D. Candidate: Computational chem=
istry<br>Department of Chemistry<br>345 Natural Sciences Complex<br>Univers=
ity at Buffalo<br>State University of New York<br>Buffalo, NY 14260-3000=20
</div>

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