From owner-chemistry@ccl.net Sun Aug  2 02:30:00 2009
From: "Irfan Ahmad irfaahmad|,|gmail.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: reorganization energy
Message-Id: <-39904-090802022550-19737-otZV0e27HyCdNnpsPbkg2Q(~)server.ccl.net>
X-Original-From: "Irfan  Ahmad" <irfaahmad(!)gmail.com>
Date: Sun, 2 Aug 2009 02:25:46 -0400


Sent to CCL by: "Irfan  Ahmad" [irfaahmad-,-gmail.com]
Dear subscribers
I want to calculate the total reorganization energy of a molecule (from the family of organic field effect transistors). The total reorganization energy can be divided into two terms (1) internal reorganization energy (2) external reorganization energy. I want to know how to calculte external reorganization energy? 
my 2nd question is that if i calculate reorganization energy in solvent, can i say it is solvent reorganization energy (note i studied some papers where they calculated solvent reorganization energy by using some equations)
Any paper or comments will be appriciated

irfan ahmad


From owner-chemistry@ccl.net Sun Aug  2 18:11:01 2009
From: "Jan Labanowski janl\a/speakeasy.net" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: ZINDO Documentation
Message-Id: <-39905-090802180917-25660-JV2K6ikCeB3NLCLWdcfYlw]~[server.ccl.net>
X-Original-From: Jan Labanowski <janl|a|speakeasy.net>
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Date: Sun, 02 Aug 2009 18:09:03 EDT
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Sent to CCL by: Jan Labanowski [janl++speakeasy.net]
Serge Gorelsky wrote:
> Hi, I happen to have the ZINDO manual from Mike Zerner (dated before
> 1999). See the attached text file. S.G.

Serge,

Since CCL scripts did not like the attachment (yes, they are paranoid) I pl=
aced
the copy of the ZINDO manual that was in your attachment on the CCL Web sit=
e in
Document Archive page, namely:


http://www.ccl.net/cca/documents/ZINDO_manual_1996.txt

Jan