[Wien] question about transition core-core

[Peter Blaha]

Dear Gabriela,

No, this is not yet implemented, but it is fairly easy to do.

You have just to take the core wave fucntions and integrate a product
of eg.   <1s|r|2p>    and so on.

PS: I would not do it with optic (unless you need a relativistic description
for XMCD), but with xspec.

Am 10.10.2011 23:31, schrieb grad at famaf.unc.edu.ar:
> Hi,
> We read that the OPTIC program, included in WIEN2k, calculates the matrix
> elements between core and conduction states.
> We would like to calculate the matrix elements between core states of the
> same atom.
> Is that possible? Is it necessary to modify the code? How can that be done?
> Thank you
>
> Gabriela Grad
> FaMAF - UNC
>
>
>
>
>
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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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