Subject: sodium basis sets

From: Scott McMillan <[email-masked]>
Date: Wed, 06 Feb 2002 14:28:55 -0600

Hello,

I am concerned that sodium only has one electron in the LANL2DZ basis set. I 
would like to explore the influence of this by using an all-electron basis for 
sodium while still using the LANL2DZ basis for the other atoms.  Any 
suggestions on which sodium basis to use?  I could always use a Pople style 
basis set, but I think that mixing Pople and Dunning basis sets in the same 
calculation probably isn't a good idea.  So I'm looking for a Dunning-like 
all-electron basis that I can use for sodium.

My understanding is the LANL2DZ basis uses a slightly modified DZ/D95 basis 
for the valence electrons.  Of course I can't just use the D95 basis for 
sodium (Gaussian complains the basis set isn't defined for sodium and the EMSL 
basis set order form confirms it).  The McLean/Chander basis sets were 
obtained in a similar manner to the D95 basis, so I suppose that may be the 
best choice.  Any thoughts?

Thanks,
Scott
--
Scott McMillan - [email-masked] 
Institute for Environmental Catalysis
Department of Chemical Engineering, Northwestern University
http://broadbelt.chem-eng.northwestern.edu/~scott/