[Ifeffit] XANES calculation

JeongEunSuk eunsuk1986 at hotmail.com
Fri Sep 3 23:03:21 CDT 2010


Hi all

I calculated XANES by using FEFF8.0.

The manuel of FEFF8.0 demonstrates that basis functions of angular momentum in each atom is used to calculate SCF potential and FMS.

I know some codes use special basis functions of angular momentum like the set of Slater-Type Orbital, contracted Gaussian-type function to describe molecule or solid .

Does anybody know what kinds of basis function is used in FEFF8.0 to calculate SCF and FMS?

and how can I know the contribution of each basis function?

Finally, I read FEFF8.0 uses overlapped sherical muffin-tin(MT) to calculate XANES.

Is the non-muffin tin calculation impossible In FEFF8.0? 
 		 	   		  
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