[Wien] Regarding ELNES by using core-hole approximation

[buero at luitz.at]

On Tue, 25 Oct 2005, Manish Singh wrote:

> I have gone through the threads in the mailing list where this topic has
> been discussed in detail. And from there I have learnt all the necessary
> steps to be taken to get the ELNES spectra
>
> I have a basic question:
>
> If I take out one core electron (in file case.inc) from an atom that has a
> multiplicity of 2, then I need to add 2 electrons to valence electrons (file
> case.in2). Am I correct? If so, what happens in the case of a partial
> core-hole?

You add (partial_electron_removed * multiplicity) to you case.in2.

Thus, for a 0.5 partial hole you add one (1.0) electron to case.in2 in the 
case of multiciplity 2.

Best
   Joachim

--
luitz.at | interfacing art, science and technology

Dipl.-Ing. Joachim Luitz KEG 
Wohlmuthgasse 18 . A-3003 Gablitz . T +43 2231 61254 . Fax +43 2231 612544
buero at luitz.at . http://www.luitz.at . skype://jluitz