QTAIM analysis of QS density
161brun... at gmail.com
Thu Apr 23 09:47:00 UTC 2015
I am aware that the topic of this post has come up on this platform in the
past, nonetheless I would like to bring it up once more.
Being interested in QTAIM analysis (often referred to as Bader analysis) of
the electron density, I was wondering if it was in the
meantime possible (although I believe this may not be the case) to generate
the appropriate (density) files in some way from QS
calculations. Has anyone been successful to generate some form of wave
function file (.wfn, here is a link to its general format
http://aim.tkgristmill.com/wfxformat.html) from a density cube, which could
be processed by any of the available codes for such
analyses? There was a mention of the "bader code" from the Henkelman group,
and I wondered if some of you have had some
success in interfacing this code with CP2K. I guess what I would have in
mind would be to perform a geometry optimization of
my system of interest in the solid state and subsequently obtain an AIM
plot from the density. Of course there are all sorts of
issues here with the pseudo-potential approach, but this aside, I would be
happy to hear about people's recent experiences with
this, provided that someone has looked into this approach at all.
Your comments are much appreciated.
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