Subject: AIMP's and Sets for Mg-Ba

From: Patrick Bultinck <[email-masked]>
Date: Thu, 20 Oct 1994 15:49:00 +0100 (MET)

Dear Netters,

I have been looking up some effective core potentials and ab initio model 
potentials for alkaline-earth metal atoms and ions.

Does anybody have any suggestions which to use ?

I am very interested in Relativistic AIMP's like the ones of Barandiaran 
and Seijo (Can. J. Chem. Vol. 70 (1992) 409). Has anybody got experience 
with these AIMP's ? I saw only a few tables from this article, and would 
VERY much like to have the exponents, coeffs. etc, however I was told 
they are not in the article ! Can anybody point me to them ? (or give me 
the E-mails of Barandiaran or Seijo at the Univ. Autonoma de Madrid)

Second, does anybody have info on basissets for *all* Alkaline earth atoms ?
I know MINI and MIDI exist for all, but would certainly need more 
extended sets ! (there are sets mentionned in Barandarian et al., but 
without the tables !) Does anybody have info on polarization and diffuse 
gaussian exponents for these atoms ? (or do I best make my own sets ?)

I have looked up tons of articles, so this message is not sent out of
laziness !

Thank you very much,

Patrick, University of Ghent