Ryan,
I am on vacation right now, so I have taken the liberty of forwarding your
mail to the Ifeffit mailing list. Hopefully someone there will offer up
an answer to your questions.
Regards,
B
---------------------------- Original Message ----------------------------
Subject: FEFF Q
From: "R Tappero"
Date: Fri, February 25, 2005 5:55 pm
To: ravel@phys.washington.edu
--------------------------------------------------------------------------
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
ravel mailto:ravel@phys.washington.edu @phys.washington.edu
