From chemistry-request@ccl.net Wed Mar 31 22:37:23 2004
Received: from mx1.ustc.edu.cn ([218.22.21.1])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id i313bJjs030403
	for <chemistry[at]ccl.net>; Wed, 31 Mar 2004 22:37:21 -0500
Received: from dxl ([210.45.66.65])
	by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id LAA15629;
	Thu, 1 Apr 2004 11:31:58 +0800
Message-Id: <200404010331.LAA15629[at]mx1.ustc.edu.cn>
Date: Thu, 1 Apr 2004 11:33:45 +0800
From: "6!Q8@W" <dxl[at]mail.ustc.edu.cn>
Reply-To: dxl[at]mail.ustc.edu.cn
To: CCL <chemistry[at]ccl.net>, gausshelp <help[at]gaussian.com>
Subject: spin contaminant
Organization: VP9z?F4sQ!<|;/Q'J5QiJR
X-mailer: Foxmail 4.1 [cn]
Mime-Version: 1.0
Content-Type: text/plain;
      charset="GB2312"
X-Spam-Status: No, hits=4.3 required=7.0 tests=HEAD_ILLEGAL_CHARS 
	autolearn=no version=2.61
X-Spam-Level: ****
X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on 
	servernd.ccl.net
Content-Transfer-Encoding: 8bit
X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i313bNjs030407

Dear CCLs#:

    I did a calculation with B3LYP and the spin contaminant was:
!!!!
    S**2 before annihilation     4.2666,   after     3.7543

    Did the energy obtained in the calculation reliable ?

    Thank you for your help!!!!!!!!!!!!!!!!!
 				
!!!!!!!!!!!!!!!!!!!!!!!!!!!!Ding Xunlei
!!!!!!!!!!!!!!!!!!!!!!!!!!!!2004-04-01
______________________________________________
Ding Xunlei, Ph.D. Candidate
Open Laboratory of Bond Selective Chemistry
University of Science & Technology of China
Hefei, Anhui 230026, P.R.China
Tel.: 0086-551-3603418
Fax.: 0086-551-3602969
E-mail: dxl[at]mail.ustc.edu.cn
Http://www.bsc.ustc.edu.cn/~dxl