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- Update:
- 2014-10-25
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Description: CASTEP is a leading code for calculating the properties of materials 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.
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CASTEP-6.1-6.1.1.diff
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