Subject: spin contaminant

From: "6!Q8@W" <dxl[at]mail.ustc.edu.cn>
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