[CPMD-list] Gaussian Core

[Juerg Hutter]

Hi

there is no built in option to achieve what you want.
However, it would only require a few lines of code to
do it. The problem I see is, that using the standard
Gaussian core charges (with opposite sign) would
considerably change the valence density.
I would therefore suggest to take Gaussians with
a larger exponents. That causes the problem that your
grid might not be accurate enough and you might get
charge wiggels.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Tue, 16 Oct 2007, EG Kim wrote:

> Dear List Subscribers,
>
> I wonder if there's a simple way to write the Gaussian core electron density
> into DENSITY along with the usual valence electron density (without modifying
> the code!).  I am trying to use a new grid-based Bader analysis program
> (developed by G. Henkelman at UT Austin).  For the program to work correctly, I
> need the charge density maxima (whether real or not) at the atomic centers.  I
> am using the latest version of CPMD (3.11).  Thank you very much for reading.
>
> Regards,
>
> EG Kim
>
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