CASTEP is a revolutionary quantum mechanics code for materials sciens.

CASTEP's total energy pseudopotential calculations let you:

• apply first-principles quantum mechanics to bulk solid and surface science problems
• compute the properties of transition metals, inorganic materials, metallic catalysts, and semiconductors
• optimize molecular geometry
• calculate energetics
• calculate charge distributions and electronic structure
• perform first principle molecular dynamics.

CASTEP is part of the Cerius2 Quantum Mechanics Workbench.

CETEP: The parallel version of CASTEP used by the UK Car-Parrinello consortium. Collaboration may be possible. See http://www.dl.ac.uk/TCSC/projects/UKCP/ukcp.html