Methods, Problems and Solutions
Available Software that can Perform Anharmonic Thermal Refinement
The CCP14 Homepage is at http://www.ccp14.ac.uk
Prometheus - Werner Kuhs
- Contact: firstname.lastname@example.org
- FTP SITE
- Anharmonic refinement software for single crystal data.
(U.H. Zucker, E. Perenthaler, W.F. Kuhs, R. Bachmann, and H. Schulz, (1983), J. Appl.Cryst.16, 358)
- "PROMETHEUS is designed to carry out sophisticated structure refinements
using x-ray as well as neutron data. The most prominent features of
the system are: Isotropic correction of thermal diffuse scattering.
Absorption correction for sheres and arbitrary shaped crystals.
Fast averaging of symmetrical equivalent reflections. Isotropic
and anisotropic extinction correction of Zachariasen, Hamilton and
Coppens, and Becker and Coppens. Refinement of anharmonic thermal
tensors up to the sixth order in the Gram Charlier formalism and
up to fourth order in the Edgeworth-, extended Edgeworth-, and
the alpha formalism (quasi orthogonalisation formalism).
Calculation and plotting of Fourier-, error-fourier-,
probability-density-, and effective one particle
potentials in arbitrary sections. Computation of mode- and
and equilibrium positions. Calculation of Bonds and angles
with standard deviations and printing of structure factor
lists for publications. All programs are written in FORTRAN."
- Website at http://kristall.uni-mki.gwdg.de/prometheus.htm
- Original FTP Site at ftp://kristall.uni-mki.gwdg.de/PROMETHEUS/
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