Hello Dr. Ravel,
My name is Ryan Tappero and I am a graduate student in Dr. Sparks Env. Soil Chem research group. I am preparing for an XAFS experiment with M. Newville at APS. I read a recent paper (attached) where the authors used FEFF7 to generate theoretical phase and amplitude functions for cluster models (density functional theory/ DFT optimized structures). I am collaborating with one of my group members on this project, and he has completed the molecular orbital calcs for our proposed clusters. He has provided me with a set of coordinates for the optimized sorption complexes. I can not figure out how to input the x,y,z, coordinates into FEFF in order to generate the dominant scattering paths (for use with theoretical fitting of the XAFS data). Can you point me in the right direction?
Sincere Thanks,
Ryan Tappero
Env. Soil Chem.
U of DE, PLSC
rtappero@udel.edu
410-996-9819