From owner-chemistry@ccl.net Fri Aug 22 21:26:00 2008
From: "=?GB2312?B?wbrLrA==?= lsveracool]_[gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: A problem in calculation of single point with MP2
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Date: Sat, 23 Aug 2008 09:23:56 +0800
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 Dear All
 I meet a problem when I calculate single point of TS with MP2 method. I
have tried guess=harris,huckel,indo,core...  the errors are the same just as
follow:
 "Inaccurate quadrature in CalDSu.
 Error termination via Lnk1e in /home/chem/lbmce/g03/l801.exe"

However, the two reactants end normally. I really feel confused.
Hope anyone can help me. Thanks very much.

the head of the file is : #p mp2/gen scf=tight guess=..(or no guess)
and  the tail of the file:
1 2 3 4 5 6 7
 6-311++g(2df,2p)
****
8 9 10 11 .....
6-311+g(d.p)
****

sincerely vera

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<div dir="ltr"><div>&nbsp;Dear All</div>
<div>&nbsp;I meet a problem when I calculate single point of TS with MP2 method. I have tried guess=harris,huckel,indo,core...&nbsp; the errors are the same just as follow:</div>
<div>&nbsp;&quot;Inaccurate quadrature in CalDSu.<br>&nbsp;Error termination via Lnk1e in /home/chem/lbmce/g03/l801.exe&quot;</div>
<div>&nbsp;</div>
<div>However, the two reactants end normally. I really feel confused.</div>
<div>Hope anyone can help me. Thanks very much.</div>
<div>&nbsp;</div>
<div>the head of the file is : #p mp2/gen scf=tight guess=..(or no guess)</div>
<div>and&nbsp; the tail of the file:&nbsp; </div>
<div>1 2 3 4 5 6 7</div>
<div>&nbsp;6-311++g(2df,2p)</div>
<div>****</div>
<div>8 9 10 11 .....</div>
<div>6-311+g(d.p)</div>
<div>****</div>
<div>&nbsp;</div>
<div>sincerely vera</div></div>

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