[Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[YEUNG, Yau Yuen [SES]]

Dear Wien2k Users,
        I just wonder if anyone has ever used the Wien2k package to calculate the  Slater parameters (or Slater integrals) for the electrostatic repulsion between open-shell electrons of either 3d or 4f ions in a crystal.  There exists the famous Cowan code for those calculations in the free-ion form (or in gaseous state). Prof. Novak has already provided a novel method to employ the Wien2k to calculate the crystal field parameters for the f-shell ions but not for the Slater parameters.  If anyone has a kind of experience, methods or references to calculate the Slater parameters for open shell electrons of 3d/4f ions in crystals, please kindly share with me.

With best wishes,

Yau-yuen YEUNG



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