Subject: Fe Basis Set & Surface

From: [email-masked] (Charlie Simpson)
Date: Thu, 10 Mar 1994 09:06:50 -0600

Fellow Netters:

I am interested in the interaction of organic molecules with Fe surfaces using
a MM/MD approach.  This project requires that the Fe atom charges be as
realistic as possible.  Currently, my approach is to calculate the
electrostatic potential of my Fe surface and then fit charges to it.  Three
questions come to my mind I would like your opinions on:

1)  Can anyone recceommend a suitable Fe basis set for this sort of
calculation?  My Fe surface could potentially have up 3000 atoms.  Soo,...the
smallest basis set I could get away with would be great.

2)  What level of theory, beyond HF, would be reasonable to go to considering
the number of atoms I might be considering?

3)  Finally, has anyone else looked at this type of problem before?  Are there
Fe surfaces with fitted charges in the literature that any of you know of?

Any comments or suggestions you may have are welcome.  I'll summarize the
responses early next week.  Many thanks in advance!

Respectfully,
Charlie Simpson

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	Charlie Simpson Ph.D.			[email-masked]
	Halliburton Energy Services
	P.O. Box 1431				Phone 405/251-4564
	Duncan, OK 73536-0438			Fax   405/251-3218

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                                   James Madison

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