Subject: ab initio basis Sets for Fe, Pb, As

From: "John-David R. Rocha" <[email-masked]>
Date: Tue, 12 May 1998 17:55:29 -0400

Dear CCLers,

I am looking to perform some ab initio calculations on small (2-6 atoms)
Fe, Pb, and As containing neutral molecules.  I have experience with HF
calculations using Gaussian9x.  Are there 6-31g* and higher quality
basis sets available for these heavy metals?  If so where can I find
them.  I've seen a number of papers concerning heavy metal DFT
calculations.  Where could I find basis sets that include Fe, Pb, and As
that would be optimized for DFT.

In both cases (HF and DFT), I'm interested in calculating energies and
frequencies for mapping PESs of simple bimolecular reactions to study
their kinetics.  I would appreciate any help the CCL could supply.

Regards
John-David

-- 
John-David Ray Rocha
Rensselaer Polytechnic Institute
[email-masked]
http://www.rpi.edu/~rochaj