[Wien] Frozen cores

[L. D. Marks]

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?

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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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