From owner-chemistry@ccl.net Sun Nov 6 23:18:00 2005 From: "renyanliang yanliangren_2002{}yahoo.com.cn" To: CCL Subject: CCL: how to set the overlap weighting factors in hyperchem software! Message-Id: <-29887-051106230120-6385-aUHecUVBCKmAcWPfI1SXkg]![server.ccl.net> X-Original-From: renyanliang Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=gb2312 Date: Mon, 7 Nov 2005 11:00:51 +0800 (CST) MIME-Version: 1.0 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! ___________________________________________________________ ÑÅ»¢Ãâ·ÑGÓÊÏ䣭No.1µÄ·À¶¾·ÀÀ¬»ø³¬´óÓÊÏä http://cn.mail.yahoo.com