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Estimate of Stex2html_wrap_inline3465


 
All above examples yield calculations for K edge (default). To do calculations for other edges use EDGE (or HOLE) cards. These cards will also yield an estimate of tex2html_wrap_inline3211 from atomic calculations if you set tex2html_wrap_inline3469 in those cards.
       EDGE   L3    0.0

The result for S02 is given in 'chi.dat' or 'xmu.dat' files. tex2html_wrap_inline3211 is a square of determinant of overlap integrals for core orbitals calculated with and without core hole. The core-valence separation can be changed by editing subroutine getorb, but it is currently set by default to the most chemically reasonable one.




John J. Rehr
Thu Jul 1 14:31:17 PDT 1999