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 -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/