Subject: HF/DFT and dissociation

From: Leticia Gonzalez Herrero <[email-masked]>
Date: Wed, 7 Jun 2000 11:54:25 +0200 (CEST)

Dear all,
maybe somebody can help me to clarify the following:

If I want to describe the rupture of a covalent bond, it is known
that RHF will lead to wrong dissociation energies while UHF will cure
the energy problem but converges to an unphysical mixture of singlet
and triplet states. Therefore, in general some other post-HF methods are
used to describe dissociation.
And what happens if I use DFT? Is DFT, restricted or unrestricted able to
describe the dissocation of a covalent bond?

Many thanks in advance. I will summarize if there is enough interest. 
Best regards,	
	Leticia

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  Dr. Leticia Gonzalez          	    Tel: ()49 30 838 520 97
  Freie Universitaet Berlin                 Fax: ()49 30 838 547 92 
  Institut fuer Chemie                      Room: 35.17 
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