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1 TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

1 2000

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GNXAS: a software package for advanced EXAFS multiple-scattering calculations and data-analysis

Filipponi A., Di Cicco A.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2000

Vol. 4, No 4

575-669

Computational and theoretical advances for the interpretation of the X-ray absorption spectroscopy (XAS) cross-section, and associated extended X-ray absorption fine structure (EXAFS) are the basis of an advanced software package for EXAFS data analysis, called GNXAS. This software package is composed of a series of FORTRAN programs for EXAFS data-analysis (including the main codes crymol, phagen, gnpeak, gnxas, and fitheo) together with several utility programs for sample optimization, automatic background subtraction, and edge analysis. The GNXAS package allows scientists to perform accurate multiple-scattering EXAFS calculations of the XAS cross-section achieving a reliable refinement of the structural models in the short-range. These characteristics are useful for taking full advantage of the high data quality obtained at modern synchrotron radiation facilities. The philosophy, methodology, and practical usage aspects of the main data-analysis codes are described in detail. The procedures for the estimation of statistical errors and for the data analysis of liquids and highly disordered systems are also discussed. A useful list of references on the development of the method and applications to various scientific fields is included. The content of the paper can be regarded as a full documentation and guide for proper usage of the current version of the GNXAS software.