SVN repository information:
---------------------------
$Id: FITDES 2191 2006-11-23 18:29:14Z niehaus $
$URL: svn+ssh://svn/slako/tags/skful/mio-1-1/FITDES $


Sulfur parametrization:
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Originally the parametrization was performed in a minimal
basis. Results were unacceptable. Too long S-C bonds and wrong SO2
bond angle. Then d-orbitals were added, the d-onsite energy not
changed with respect to the atomic calc. Compression radii of density
and WF were systematically varied and tested on a benchmark set for
geometries. The S-O bonding with two fit systems (one for single, one
for double bond) lead to bad results, hence only one fit sytems was
chosen. S-N interaction is not well tested.
 




