Subject: pseudopotential for NI,Fe,Cu with GAUSSIAN

From: [email-masked] (Xavier Crispin)
Date: Thu, 26 Dec 1996 16:29:30 +0100 (NFT)

Dear netters,

	First, I wish you a Merry Christmas and a Happy New Year !
The New Year would start very well for me if someone could help me!
I'm looking for the parameters defining a pseudopotentiel
 and its corresponding basis set for the following atoms: Ni, Fe, Cu.
I would like to use the GAUSSIAN program but not the pseudopotentials available 
in this one, because they don't take into account the (3s,3p) electrons
in the pseudopotential. Indeed, it is important for me to have the smallest
number of electrons per atom (less expensive in cpu time). As I would like
to study a metal cluster, I'm looking for a pseudopotential for the nickel atom
which describe the atom in the bulk, i.e. in the (3d9,4s1) configuration,
rather than (3d8,4s2).

	Thank you very much for your help!

Yours friendly
		Xavier Crispin

		[email-masked]	
		Service de Chimie des Materiaux Nouveaux
 		University of Mons (Belgium)