From Xavier@averell.umh.ac.be  Thu Dec 26 11:12:08 1996
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From: Xavier@averell.umh.ac.be (Xavier Crispin)
Message-Id: <9612261529.AA28458@averell.umh.ac.be>
Subject: pseudopotential for NI,Fe,Cu with GAUSSIAN
To: chemistry@www.ccl.net (CCL CCL)
Date: Thu, 26 Dec 1996 16:29:30 +0100 (NFT)
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 		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

		Xavier@averell.umh.ac.be	
		Service de Chimie des Materiaux Nouveaux
 		University of Mons (Belgium)
   	

From windus@ccl.net  Thu Dec 26 15:12:10 1996
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From: Theresa Windus <windus@ccl.net>
Message-Id: <199612262000.PAA24535@bedrock.ccl.net>
Subject: G94: Parallel SGI version
To: CHEMISTRY@www.ccl.net
Date: Thu, 26 Dec 1996 15:00:31 -0500 (EST)
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Hi All,
  I am trying to run G94 in parallel on the SGI PowerChallenge.
I can get it to work interactively, but when I try to use the
queueing system (LSF using BSUB), the job ends after printing

 One-electron integrals computed using PRISM.

I have tried several different options, but would appreciate any
advice people could offer (besides don't run in batch mode! ;).

Thanks,

Theresa Windus, PhD
windustl@msrc.wpafb.af.mil