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C. T. Chantler - Software Package Downloads - Chantler Group
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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
Mosplate Development Update
International Radiation Physics Society Mirror Site
Optics Safety Intranet
Mu2Chi Propagation of Uncertainties and Interpolation
SeAFFluX SElf-Absorption and absorption Functional implementation for FLUorescence XAFS
Finite Difference Method for XAFS
Latest version update:
FDMX / FDMNES Release (2016/09/15)
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 FDMNES 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).
The code contains the FDMX extension by Bourke and Chantler, Melbourne University, Australia.
When using FDMX (any extension beyond XANES), 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, 551-559
GRASP2K Development Update with RCI for inclusion of Self-energy corrections
When using our GRASP2K version, please cite:
J. A. Lowe, C. T. Chantler, I. P. Grant,
Self-energy screening approximations in multi-electron atoms, Rad. Phys. Chem. 85 (2013) 118-123
and
C T Chantler, TVB Nguyen, JA Lowe, IP Grant, Convergence of the Breit interaction
in self-consistent and configuration-interaction approaches,
Phys Rev A90 (2014) 062504 - 1 - 8.
RECOMMENDED: Here is the full downloadable package of GRASP2K v1.1 including
the new RCI framework, including executable and manual for
Self-energy and related developments, and including the modification of bioscl for gauge investigations
Here is the downloadable RCI framework including executable and manual for
Self-energy and related developments, including the modification of bioscl for gauge investigations. This can be compiled
with the normal GRASP2K package as per instructions contained within and as per standard CPC / GRASP2K rules
Here is the downloadable RCI framework including executable and manual for
Self-energy and related developments
See also the Computer Physics Communications website where you can also download several versions of GRASP2K and RCI
Mosplate Development Update
RECOMMENDED: Here is the full downloadable package of
Moscurve6.1 [f90] including installation instructions
IRPS Mirror Site
IRPS Mirror
See also the primary IRPS Website
Optics Labs Safety Intranet
Optics Labs Safety Intranet
Mu2Chi Propagation of Uncertainties and Interpolation
Here is the downloadable Mu2Chi software including executable and manual for
propagation of uncertainty and interpolation of XAS data with preservation of information content
For this package version, cite
184. M J Schalken, C T Chantler,
Propagation of uncertainty in experiment: structures of Ni (II) coordination complexes.
J Synch Rad 25 (2018) 920-934
SeAFFluX SElf-Absorption and absorption Functional implementation for FLUorescence XAFS
Here is the downloadable SeAFFluX software including executable and manual for
correction of XES / fluorescence spectra for self-absorption and absorption functional to bring XES to an absolute footing
with uncertainty and consistent with transmission of absorption XAS spectra
For this package version, cite
189. R M Trevorah, C T Chantler, M J Schalken,
Solving Self-Absorption in Fluorescence,
IUCr J 6 (2019) 586-602
See also the official NIST web site
Chris. Chantler, chantler@unimelb.edu.au
Last modified: 2024
Copyright © 2021 The University of Melbourne
