[Ifeffit] Other programs than FEFF - GNXAS and MXAN
bravel at anl.gov
Sat Jul 29 22:28:52 CDT 2006
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
Bruce Ravel ---------------------------------------------- bravel at anl.gov
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