Subject: Including unpaired electrons in ECP

From: Patrick Bultinck <[email-masked]>
Date: Thu, 22 Aug 1996 18:02:50 +0200 (DFT)

Netters,

I have just come across some effective core potentials (ECP's or 
pseudopotenials) which include unpaired d electrons of transition metals 
in the core, thereby allowing use of RHF.

This looks a bit strange to me, and I would like to know your opinion on 
the matter.

Thanks;

Patrick

P.S. I will post a summary if interest is large enough.

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Patrick Bultinck			Macrocycles Quantum Chemical
Ph. D. Student				Calculations
Dept. Inorganic & Physical Chemistry 
University of Ghent			Tel. Int'l code/32/9/264.44.44
Krijgslaan 281 (S-3)			Fax. Int'l code/32/9/264.49.83
9000 Gent				E-mail : [email-masked]
Belgium					http://allserv.rug.ac.be/~pbultink/
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