CASTEP
- Axel Keller
Description
CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.
More information
- Homepage: https://www.castep.org/
Available Versions of CASTEP
Version | Module | Available on |
|---|---|---|
25.12-builder-for-foss-2024a | chem/CASTEP/25.12-builder-for-foss-2024a | Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
Usage Hints for CASTEP
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.