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.
Workshop in Frankfurt
To mark the availability of a European academic source code license, the CASTEP developer's group held a at the Geosciences department of Goethe University, Frankfurt, Germany, from the 17th to 21st September 2012. The tutorials and slides from that course are now available from here: http://www.castep.org/Tutorials/Tutorials
Applications of NMR Crystallography to Problems in Biomineralization X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy have been used to refined the crystal structure of octacalcium phosphate (OCP), a precursor phase in bone mineral formation. ref.