C. T. Chantler - Software Package Downloads - Chantler Group

Many studies have supported the current theoretical results of CT Chantler at Melbourne, but more work is needed to investigate the theoretical and experimental dilemmas more closely. The theory is maintained as an extensive database available for general users: NIST - Maintained Reference Database FFAST, Author C.T. Chantler

[It is also available as NIST Database 66: Form Factor Attenuation scattering Tables, and in J. Phys.Chem Ref. Dat. 24 (1995) pp71-643 and J. Phys. Chem. Ref. Data. 29 (2000) 597-1056.]

Our group has made some developments of software for ourselves and general users. We have the usual caveat emptor, but we commend these to the user community with best wishes.

Finite Difference Method for XAFS

GRASP2K Development Update with RCI 1.15 for inclusion of Self-energy corrections

FFAST Mirror Site

International Radiation Physics Society Mirror Site

Optics Safety Intranet

Finite Difference Method for XAFS

See also the FDM download site of Y Joly in Grenoble where you can also download FDMNES and FDMX A set containing Windows 32 and 64 bits executables, a Linux 64 bits executable, the fortran 95 routines, examples of indata files, and a manual can be freely downloaded:

FDMX / FDMNES Release (2015/11/11)

Updated for 32 bit execution only

FDMX / FDMNES Release (2016/03/22)

In case of publication linked to the use of this code, please cite: O. Bunau and Y. Joly "Self-consistent aspects of x-ray absorption calculations" J. Phys.: Condens. Matter 21, 345501 (2009). Thanks to the work Guda, Soldatov et al, Rostov, Russia, the releases from April 2015 are much faster for simulations using the finite difference method, by the use of the MUMPS library. When using this technique please cite also: S. A. Guda, A. A. Guda, M. A. Soldatov, K. A. Lomachenko , A. L. Bugaev, C. Lamberti, W. Gawelda, C. Bressler, G. Smolentsev, A. V. Soldatov, Y. Joly "Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal-Ligand Intersystem Crossing Transients" J. Chem. Theory Comput. 11, 4512-4521 (2015).

From October 2015, the code contains the FDMX extension by Bourke and Chantler, Melbourne University, Australia. When using it, please cite:

J. D. Bourke, C. T. Chantler, Phys. Rev. Lett. 104, 206601 (2010) and

Jay D. Bourke, Christopher T. Chantler, Yves Joly, FDMX: extended X-ray absorption fine structure calculations using the finite difference method, J. Synchrotron Rad. (2016) 23, 551Ð559