Subject: CCL:H2 diss. DFT

From: Steven Creve <[email-masked]>
Date: Thu, 29 Oct 1998 12:32:58 +0100 (NFT)

Hi all,

I calculated the dissociation of H2, by putting the 2 H's at a distance of
10 angstrom.

This yielded the following results (STO-3G):

RHF = 0.5451863 au
RB3LYP = 0.3744394 au

Of course, we all know that RHF cannot reasonbly describe this
dissociation process. But my question is the following:
Why is RB3LYP, which uses the same, bad wavefunction, much better than the
RHF value? Of course, correlation, etc. But is there a *physical*
explanation for it?

Any comments on this topic are most welcome !

Thanks,

Steven

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Steven Creve                       [email-masked]
Labo Quantumchemie
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