spin contaminant

From: "6!Q8 \\at// W" <dxl[at]mail.ustc.edu.cn>
Organization: VP9z?F4sQ!<|;/Q'J5QiJR
Subject: spin contaminant
Date: Thu, 1 Apr 2004 11:33:45 +0800

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