RE: question: EA of O2



Dear All:
   Thank you ,David Shobe!
 	The 6-311++G** is the only basis I tried with diffuse functions. So I think
 	this is the most important point.
 	Now I test aug-cc-pVTZ, and also got a quite good result.
               Ding
 Xunlei
               2003-04-11
 ______________________________________________
 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@at" mail.ustc.edu.cn
 Http://www.bsc.ustc.edu.cn/~dxl
 ____________________________________________________________________________________________
 	My next question: Is 6-311++G** the only basis you tried with diffuse functions
 (usually indicated by a '+' in the name)?   These are usually necessary for any
 calculation involving anions.
 You might also want to check for spin contamination.
 --David Shobe
 

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