sodium basis sets

From: Scott McMillan <smcmilla &$at$& northwestern.edu>
Subject: sodium basis sets
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 - smcmilla &$at$& northwestern.edu
 Institute for Environmental Catalysis
 Department of Chemical Engineering, Northwestern University
 http://broadbelt.chem-eng.northwestern.edu/~scott/