From owner-chemistry@ccl.net Mon Nov  7 14:31:01 2005
From: "Ren AiMin aren;;uoguelph.ca" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: how to set the overlap weighting factors in hyperchem software!
Message-Id: <-29892-051107113851-31920-6RG2/F0mqxkP3LllHwuK1w:_:server.ccl.net>
X-Original-From: Ren AiMin <aren:+:uoguelph.ca>
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Date: Mon,  7 Nov 2005 10:52:45 -0500
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Sent to CCL by: Ren AiMin [aren*o*uoguelph.ca]
Ren yanliang,

1.267, 0.585 is correct.

Ai-Min REN



Quoting "renyanliang yanliangren_2002{}yahoo.com.cn" <owner-chemistry(-)ccl.net>:

> Sent to CCL by: renyanliang [yanliangren_2002 : yahoo.com.cn]
> Hi, everyone:
>    when I calculated the electronic spectrum by using
> ZINDO/1 method in hyperchem, the result shows large
> difference compared with the experimental spectrum.
> And I found that the change of "overlap weighting
> factors" have significant effects on the spectrum. The
> default value for ZINDO/1 method in hyperchem is 1,1,
> while that for ZINDO/S is 1.267, 0.585, I am wondering
> which is correct. Who can give me some advice to get
> the correct results.
>     Best Regard!
>
>
>
> ___________________________________________________________
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> http://cn.mail.yahoo.com>
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>
>