From owner-chemistry %-% at %-% ccl.net Sat May  5 12:13:00 2007
From: "sikander azam syedazam2008 . gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: g03
Message-Id: <-34193-070504062040-27862-Vd4FZmAF9v3BJ6giGEpnSg{}server.ccl.net>
X-Original-From: "sikander azam" <syedazam2008]=[gmail.com>
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Date: Fri, 4 May 2007 11:20:38 +0200
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Sent to CCL by: "sikander azam" [syedazam2008|-|gmail.com]

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My problem is when I use the g03 for the geometry optimization using the
command job line:
# opt b3lyp/3-21g**
the results are not much different from the starting structure even when I
give a high energy geometry structure, the gaussian does not change it to
the lowest energy structure just few changes in the bonds lengths. In other
words the Gaussian does not change the geometry to the lowest energy
structure, although it gaves me the energy.  why?
And what is the keywords available for getting the lowest energy structure??


can you help me please?

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<div><font face="times new roman" size="3">My problem is when&nbsp;I&nbsp;use the g03 for the geometry optimization using the command job line:</font></div>  <div><font face="times new roman" size="3"># opt b3lyp/3-21g** </font></div>
  <div><font face="times new roman" size="3">the
results are&nbsp;not much different from the starting structure even when I
give a high energy geometry structure, the gaussian does not change it
to the lowest energy structure just few changes in the bonds lengths.
In other words the Gaussian does not change the geometry to the lowest
energy structure, although it gaves me the energy.&nbsp;&nbsp;why?</font></div>  <div><font face="times new roman" size="3">And what is the keywords available for getting the lowest energy structure??</font></div>  <div><font face="times new roman" size="3">
<br><br>can you help me please?</font></div>

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