From owner-chemistry@ccl.net Thu Jul 24 09:43:01 2008
From: "=?GB2312?B?wbrLrA==?= lsveracool^^gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: a question about solvent computation
Message-Id: <-37409-080723112059-15552-AMnHvqgEBU7lD0WFLWn85w _ server.ccl.net>
X-Original-From: "=?GB2312?B?wbrLrA==?=" <lsveracool===gmail.com>
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Date: Wed, 23 Jul 2008 22:25:32 +0800
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Sent to CCL by: "=?GB2312?B?wbrLrA==?=" [lsveracool===gmail.com]

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the head file is :
#p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water)

the error termination is :
Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8506,   after     0.7572
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul
23 22:02:34 2008.
 Job cpu time:  0 days  0 hours 31 minutes 45.5 seconds.
 File lengths (MBytes):  RWF=     82 Int=      0 D2E=      0 Chk=      2
Scr=      1

DeltaG (solv)                            (kcal/mol) =     -64.82
the result comes out, but I wonder whether it is correct. because I 've
calculated a file which gave two different DeltaGs on two mechines.

thanks for the help!

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<div dir="ltr"><div>the head file is :</div>
<div>#p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water)</div>
<div>&nbsp;</div>
<div>the error termination is :</div>
<div>Annihilation of the first spin contaminant:<br>&nbsp;S**2 before annihilation&nbsp;&nbsp;&nbsp;&nbsp; 0.8506,&nbsp;&nbsp; after&nbsp;&nbsp;&nbsp;&nbsp; 0.7572<br>&nbsp;Convergence failure -- run terminated.<br>&nbsp;Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul 23 22:02:34 2008.<br>
&nbsp;Job cpu time:&nbsp; 0 days&nbsp; 0 hours 31 minutes 45.5 seconds.<br>&nbsp;File lengths (MBytes):&nbsp; RWF=&nbsp;&nbsp;&nbsp;&nbsp; 82 Int=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 D2E=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 Chk=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2 Scr=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1</div>
<div>&nbsp;</div>
<div>DeltaG (solv)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; (kcal/mol) =&nbsp;&nbsp;&nbsp;&nbsp; -64.82</div>
<div>the result comes out, but&nbsp;I wonder&nbsp;whether it is correct. because I &#39;ve calculated a file which gave two different DeltaGs on two mechines.</div>
<div>&nbsp;</div>
<div>thanks for the help!</div></div>

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