Dear all,

I am trying to fit a theoretical EXAFS spectrum (chi.dat) that was generated via FEFF8 from multiple snapshots from an AIMD trajectory.

I can import the chi data into Athena, and from there into Artemis where I can fit it using the standard shell-by-shell routine. 

However, I cannot import the chi data into Larix and fit it in the FEFF fitting panel. I was able to load the file as XY data and (via the Larch buffer) assign k and chi so that Larix recognizes it in the EXAFS panel. I was also able to generate the Fourier transform (via the Larch buffer), but got no further.

So my question is this:

Is it possible to fit theoretical chi spectra generated by FEFF8 in Larix? It seems like it is necessary to use Larch directly? Are there any work arounds?

Thanks,

Sharon