CCL: how to set the overlap weighting factors in hyperchem software!

From: Ren AiMin <aren:+:uoguelph.ca>
Subject: CCL: how to set the overlap weighting factors in hyperchem software!
Date: Mon, 7 Nov 2005 10:52:45 -0500

 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>;
 >
 >
 >