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FEFF

FEFF is developed by the group of John J. Rehr, University of Washington, Seattle, USA.

FEFF is a real-space full multiple scattering (RSFMS) Green's function method, but it is also possible to do calculations in k-space. It is a popular code for obtaining theoretical spectra, e.g. for EXAFS and XANES.

FEFF documentation

Some useful documentation:

FEFF basics

Will be updated with more information later on.