Subject: Re: CCL:SCF Convergence problem in G03

From: Christoph van Wüllen <Christoph.vanWullen=at=TU-Berlin.De>
Date: Mon, 9 Aug 2004 18:05:47 +0200

>  > First, look at the initial gues around the homo-lumo gap..  Are there
>>  unfilled orbitals that are essentially degenerate with orbitals to be
>>  filled?  If so a single determinate solution may not work.... and bad
>>  convergence would not be a surprise
>
>  Actually, does anyone know examples where B3LYP only leads to
>solutions where LUMO is below HOMO in energy, i.e. with holes below the
>Fermi level? My impression was that 20% of the HF exchange pretty much
>always stabilized the occupied orbitals, in the same way as the HF
>method does.
>
... look for lanthanide compounds, where partially filled 4f levels should
be below doubly occupied ligand orbitals.
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