Introductory Tutorials for CRYSTAL Code

This tutorial aims at giving a quick overview of the basic features of the CRYSTAL code from simple calculations (total energy, geometry optimization, ...) to some advanced applications in the modelling of surfaces and defective systems. The tutorials was prepared for the MSSC2007 School by gathering parts of the already existing basic tutorials.
Basic information necessary to start usage of the CRYSTAL package are also presented in this tutorial.

See:

• http://www.crystal.unito.it/features.html   for general information about the main features of the code
• http://www.crystal.unito.it/tutorials  for  the complete set of tutorials available.
• CRYSTAL06 User's Manual and its "Subject index" for detailed information on CRYSTAL usage.
• http://www.crystal.unito.it/compounds.html for references to published paper quoting CRYSTAL

---

• How to start
• CRYSTAL input overview
• CRYSTAL input:
• 1. Geometry
• 2. Basis Set
• 3. Hamiltonian and SCF computational parameters
• The Hamiltonian
  • DFT Hamiltonian
• Execution techniques
• SCF computational parameters
• Single point calculations
• Geometry optimization
• Vibrational frequencies
• One-electron properties
• Basic modeling of surfaces
• Basic modeling of defects
• Summary of all the proposed exercises

Reference: http://www.theochem.unito.it/crystal_tuto/mssc2008_cd/tutorials/