[CPMD-list] Gaussian Core

[Axel Kohlmeyer]

On Tue, 16 Oct 2007, EG Kim wrote:

EGK> Dear List Subscribers,
EGK> 
EGK> I wonder if there's a simple way to write the Gaussian core electron density
EGK> into DENSITY along with the usual valence electron density (without modifying
EGK> the code!).  I am trying to use a new grid-based Bader analysis program

the short answer to this is... no.

EGK> (developed by G. Henkelman at UT Austin).  For the program to work correctly, I
EGK> need the charge density maxima (whether real or not) at the atomic centers.  I
EGK> am using the latest version of CPMD (3.11).  Thank you very much for reading.

depending on what property you are looking for and what
accuracy you expect, you can probably still can get some
useful results with the bader code (it is not _that_ new, btw).

other than that, you'll have to add the core density. in fact, 
if you want it accurately, you'll have to record that during the
generation of the pseudopotentials, i.e. you'll have to build
your own pseudopotentials and potentially hack the atomic code, too.

an easier solution would be to use codes that implement some
version of the PAW method or something equivalent.


cheers,
  axel.
EGK> 
EGK> Regards,
EGK> 
EGK> EG Kim
EGK> 
EGK> _______________________________________________
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EGK> http://cpmd.org/mailman/listinfo/cpmd-list
EGK> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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