From owner-chemistry@ccl.net Sat Sep 18 03:00:00 2010
From: "Shirin Seifert shirin.seifert a gmail.com" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: Guess=Read
Message-Id: <-42787-100918025849-9834-nqmQoTyoRs2cpFWeBFFaHw__server.ccl.net>
X-Original-From: Shirin Seifert <shirin.seifert^-^gmail.com>
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Date: Sat, 18 Sep 2010 11:28:43 +0430
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Sent to CCL by: Shirin Seifert [shirin.seifert[]gmail.com]
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Dear All,
When I use guess= read in the route section, can I save the generated
checkpoint file into a new one (with different name)? how?
Thanks in advance

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Dear All,<br>When I use guess= read in the route section, can I save the generated checkpoint file into a new one (with different name)? how?<br>Thanks in advance<br>

--0016364275b6b861c10490833597--


From owner-chemistry@ccl.net Sat Sep 18 10:23:01 2010
From: "Erik-Jan Ras erikjan.ras^-^avantium.com" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL: PM3 parameter set
Message-Id: <-42788-100918095507-6282-Zth+j6hYDj9Szpw3PNEBUw\a/server.ccl.net>
X-Original-From: "Erik-Jan  Ras" <erikjan.ras(~)avantium.com>
Date: Sat, 18 Sep 2010 09:55:06 -0400


Sent to CCL by: "Erik-Jan  Ras" [erikjan.ras^_^avantium.com]
Dear members,

Is anybody aware of a complete set of PM3 parameters for the elements including 
the lanthanides and actinides ?

Regards,
Erik-Jan


From owner-chemistry@ccl.net Sat Sep 18 13:22:00 2010
From: "gustavo|,|mercury.chem.pitt.edu" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: PM3 parameter set
Message-Id: <-42789-100918131719-10560-uP6aqdJraeWRpjFrLF0hqg{}server.ccl.net>
X-Original-From: gustavo!=!mercury.chem.pitt.edu
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Date: Sat, 18 Sep 2010 12:52:43 -0400 (EDT)
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Sent to CCL by: gustavo|*|mercury.chem.pitt.edu
Dear Erik-Jan,
     for PM3 calculations of lanthanides you can use the Sparkle
model. The page http://sparkle.pro.br/ is a good place to start
learning about the Sparkle model.
Sincerely yours,
             Gustavo L.C. Moura

>
> Sent to CCL by: "Erik-Jan  Ras" [erikjan.ras^_^avantium.com]
> Dear members,
>
> Is anybody aware of a complete set of PM3 parameters for the elements
> including
> the lanthanides and actinides ?
>
> Regards,
> Erik-Jan>
>
>