[Wien] Absolute excitation energy in the x-ray absorption spectra calculation

[Peter Blaha]

Check previous postings or faq page for "slaters transition state or
delta-scf calculations.

Lily Anh schrieb:
> Dear all,
> 
> I am wondering about how to get the absolute excitation energy in the 
> x-ray absorption calculation with Wien2K.
> 
> Take the oxygen K edge XAS for example.
> 1) I get the 1s electron orbital energy from case.outputst, say 515 eV
> 2)add the energy value above Fermi level, say 5 eV
> 3) add they two together, then get 520 eV
> 
> However, the experimental excitation energy is 535 eV. Is my calculation 
> wrong?
> 
> Any reply will be greatly appreciated!
> 
> Best regards & Thanks
> 
> Lily
> 
> Ph D candidate
> 
> Division of Physics and Applied Physics
> Nanyang Technological University
> Singapore
> 
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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