Subject: Broken-simmetry states in G94

From: Pablo Vitoria Garcia <[email-masked]>
Date: Mon, 29 Sep 1997 15:57:04 +0100 (GMT+0100)

Hi all,

I recently became interested in the calculation of the interactions in
transition metal dimers. I am aware of the broken-simmetry state, spin
projection technique of Noodleman (JCP 74,5737(1981) and other papers).
All the calculations using this method are done (as far as I am aware)
with the ADF program system.
I must say that I don't fully understand the theory behind the method.
Besides, I only have access to G94 for density functional methods.

Could somebody explain to me how to do these type of calculations using
Gaussian94? I mean, is there some 'recipe' to do it?

I will also appreciate any help with the theory itself: references,
suggestions,...

Thank you very much for your help and time

Pablo

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Pablo Vitoria Garcia 
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 4 4647700 Ext. 2450
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