Modeling Software
Crystal

Crystal is one of the first codes published publicly for studying crystalline solids with the use of localized (as opposed to plane wave) basis sets. In addition, the software can handle molecules, surfaces, and polymers, and generate properties related to geometry, spectroscopy, magnetism, electricity, and elasticity. The output from the program can then be visualized using other software, such as Moldraw.  Crystal has extensive possibilities for use in electrochemical engineering research.

• Use of localized basis sets for wave functions of periodic systems from 0 to 3 dimensions
• Ability to generate wave function properties including band structure, density of states, and electron charge density
• Automated to handle space symmetry with 230 space groups, 80 plane groups, 99 rod groups, and 45 point groups available
• For further information, please refer to Crystal06 User’s Manual