Subject: Re: CCL:SCF Convergence problem in G03

From: Konstantin Kudin <konstantin_kudin..at..yahoo.com>
Date: Fri, 6 Aug 2004 06:54:43 -0700 (PDT)

> 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.

 Kostya

		
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