The "CRYSTAL tutorial project" started in 2000, when the first "Ab initio modeling in solid state chemistry - MSSC2000" school was organized. Many other schools followed (see events at the CRYSTAL web site) in which CRYSTAL tutorials have been used for the hands-on sessions. During the years, they have been extended to cover the main features of the code and help users in using CRYSTAL at best.

A review article is devoted to a basic introduction to CRYSTAL as a tool for quantum simulation in solid state chemistry :

Roberto Dovesi, Bartolomeo Civalleri, Roberto Orlando, Carla Roetti, and Victor R. Saunders
Ab Initio Quantum Simulation in Solid State Chemistry
Reviews in Computational Chemistry, Chapter 1, Volume 21
Kenny B. Lipkowitz (Editor), Raima Larter (Editor), Thomas R. Cundari (Editor)
John Wiley & Sons, Inc, New York, 2005

CRYSTAL tutorials provide users with practical guidelines for the actual use of standard and advanced features of CRYSTAL. Users can start from basic information needed to run the code, create an input deck, read the output file and getting more acquainted with it to standard features like electronic structure calculation and geometry optimization. Several tutorials are devoted to the modelling of solids (e.g. metals, magnetic systems, defects, solid solutions,...) and, more generally, of systems of any periodicity as surfaces, nanotubes, nanoparticles and so forth. In addition, tools to compute electronic band structure (e.g. band structure, density of states, charge density maps,...), vibrational, IR and Raman spectroscopic properties, thermodynamic functions, equations-of-state, dielectric and (linear and non-linear) optical properties, elasticity, piezoelectricity, photoelasticity are presented along with other advanced options.

Refer to "CRYSTAL17 User's Manual" for detailed information.

Background requirements:

• basic concepts of crystallography: direct lattice, reciprocal lattice, space groups;
• basic quantum chemistry: Hartree-Fock and DFT methods;
• basic solid state physics: Bloch theorem, Bloch functions, band theory, Fermi energy surface;
• basic Unix commands: create, edit, copy, move files, definition of environment variables in the shell the user likes better.

For most of the topics above refer to :

C. Pisani, editor:  Quantum-Mechanical Ab-initio calculation of the Properties of Crystalline Materials,
Lecture Notes in Chemistry, Vol. 67, Springer Verlag, Heidelberg, 1996

Install the CRYSTAL package (free evaluation copy) and related scripts following the instructions, and then start a "CRYSTAL tour".

Refer to "How to run CRYSTAL" for information on the scripts provided to help execution and visualization of results.

Work is in progress: we appreciate suggestions, criticisms, comments, sent to [email protected]

Note not all tutorials and CRYSTAL outputs have been updated to CRYSTAL17, yet