Subject: Basis set for iron in G94

From: "C.F. Matta" <[email-masked]>
Date: Wed, 3 Jan 2001 22:34:17 -0500 (EST)

Hi everyone,

I am about running a calculation on an organo-iron compound at both the
restricted Hartree-Fock (RHF) as well as the Density Functional Theory
(DFT-B3LYP) levels.  

Two things:
===========
(1) I was wondering if you can help me locate or just send me a good
    basis set for the Fe atom.  I will be using a 6-311+G* for the C and H
    atoms. Appreciate if the format is for GAUSSIAN94. 

(2) How to select a basis set for Fe out of the many possibilities that
    exist?  

Thank you very much, and HAPPY NEW YEAR!	

Cherif

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  Cherif F. Matta		    	  tel. (905) 525-9140 ext. 22502
  Chemistry Department                    fax  (905) 522-2509
  McMaster University                     
  Hamilton, Ontario, CANADA L8S 4M1.        
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