, 2010 11:40 AM
Subject: Re: [Wien] mBJ potential for molecules?
mBJ was designed for solids and it could well be that for a molecules the
procedure
to determine a proper c-value (average of grad rho/rho) does not work and
you get
unphysical values due to the vacuum region.
In such a case I can
Dear users
I've been working on the isolated molecule catechol
(http://en.wikipedia.org/wiki/Catechol) in order to see how mBJ affects its
HOMO-LUMO gap.
The initialization and convergence at GGA-PBE level went fine, obtaining a
energy gap of 4.0 eV in concordance with other DFT codes.
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