Subject: A problem about the LANL2DZ Polarization basis set

From: "Lin Bolin" <[email-masked]>
Date: Thu, 27 Feb 2003 14:06:41 +0000

Dear CCLers,

     We are trying to do some single-point calculations upon some molecules 

containing Pd with the DFT/ECP Polarization method.From the literature(
Chem.Phy.Lett.,208(1993),111) we got the value of f exponent,but therein 
no other orbital parameters,such as contraction coefficient and scale 
factor
,can be found.Does the contraction coefficient equal to 1.000 because 
the degree-of-contraction is 1.000? And does the scale factor equal to 
1.000
too?
    Can anyone here give me the answers to the above questions?
    Thanks a lot! 

******************************************* 
Mr. Bolin Lin
Department of Chemistry 
University of Science & Technology of China 
Hefei, Anhui 230026P. R. China 
Tel:86-551-3636861(Dorm) 
86-551-3606640(Office) 
Fax:86-551-3606689 
E-mail: [email-masked]  
******************************************* 

_________________________________________________________________
与联机的朋友进行交流，请使用 MSN Messenger:  http://messenger.msn.com/cn