[Wien] Gallium

[Travis Sefzik]

I am trying to get accurate EFG values for Gallium systems.  In such,  
I include 3d orbitals, 3s orbitals, and have the final p electron in  
the 3p* orbital.  I am using ~ 2.0 b Muffin Tin radii for Gallium  
(not far off for others), -6 Ry energy separation, ~7 Rmt*Kmax, 10  
Lmax, 200 Kpts.  Despite much fine tuning I consistently am getting  
poor values for my EFG (in particular, low Quadrupolar Coupling  
constant values).  I have even tried to run minimizations for a few  
of the systems and my Quad. Coupling constant goes even lower.

Does anybody have suggestions on how to possibly remedy this  
problem?  Should I give extra valence states in my *.inst file?  I  
have tried this and it doesn't seem to work, but I need to test a bit  
further to say that it failed for sure.



Thanks,
Travis



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Travis Sefzik
Chemistry Department
The Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

phone: (614) 292-8064
fax: (614) 292-0559
email: tsefzik at chemistry.ohio-state.edu
home: www.chemistry.ohio-state.edu/~tsefzik