[Wien] Frozen cores

[georg at chem.au.dk]

One very easy way would be to do an
x lcore  (-up/-dn)
before the scf run to get the clmcor and scfc files
then just comment out the total_exec lcore statements in the run script

 Best wishes Georg


Quoting "L. D. Marks" <L-marks at northwestern.edu>:

> I'd like to freeze the core electrons, for instance set them at the CLM's
> of a pure bulk material then do a surface calculation so I can estimate
> the magnitude of core polarization contributions to the energies and
> mimic what a pseudopotential calculation would give for comparison. I can
> think of a way via hacking the case.clmcor and case.scfc to approximate
> this, but it won't get the correct energies of the cores in the valence
> electron potential field. Anyone have a better suggestion?
> 
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L - marks @ northwestern . edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885