From: <[email-masked]>
Date: Wed, 9 Oct 1996 09:30:14 -0400

Netters:

Two questions:

1) Does anyone know of a reference to Hartree-Fock calculations for atoms and
the various types of ions that can be generated for the respective atoms?  I
would like to compare IP's and EA's from this approach to those found in
Charlotte Moores' tables.

2)  A subtle point I think I do not understand... but I think the answer is no.
If one has a converged ROHF open-shell energy, wave function, density, etc, can
one use a gradient code for UHF to get accurate gradients?  Again I think not..
but I would appreciate any comments.

Thanks!

John

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John M. McKelvey			email: [email-masked]
Computational Science Laboratory	phone: (716) 477-3335
2nd Floor, Bldg 83, RL
Eastman Kodak Company			
Rochester, NY 14650-2216

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