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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 from atomic calculations if you set in those cards.
EDGE L3 0.0
The result for S02 is given in 'chi.dat' or 'xmu.dat' files. 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