[Ifeffit] Other programs than FEFF - GNXAS and MXAN

[Bruce Ravel]

On Saturday 29 July 2006 22:10, Matt Newville wrote:
> > Yes, it's for smallish molecules.  Typical center-scatterer distances are
> > <4-5A in the examples I've seen.  What 'other approaches' to XANES
> > are publically available which work better than FEFF8.1?
>
> I wish I knew!

I cannot speak to what is better or worse than Feff or MXAN, but there
are certainly other things out there.  I suppose that one's milage
would vary from system to system.

My memory is that Yves Joly's FDMNES codes is available for the
asking, but the last time I looked at it (many years ago by now) I was
unable to get it compiled on my linux machine.

It is possible that Delphine Cabaret's pseudopotential approach may be
available for outside use as well, but I do not know for sure -- it's
been a while since I last spoke with her.

The folks associated with Rostov have codes for computing XANES
spectra.  I believe Victor Kraizman reads this list and may be able to
elaborate. 

B


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