Short-course on "Basic ab initio modelling of solids with CRYSTAL"
QUITEL - XXXVII Congresso dei Chimici Teorici di Espressione Latina
Riviera Maya, Mexico, December 2-3, 2011
Lectures will be given on basic topic related to solid state chemistry (Translational symmetry in crystals, Bloch functions, Fermi energy) and ab-initio modeling (Hamiltonians and basis sets) followed by more specific lectures related to the CRYSTAL09 code and basic type of calculations. Practical work will be based on the “CRYSTAL tutorials” available at the CRYSTAL web site. In particular, guided exercises will be taken from the “Introductory tutorials to CRYSTAL”.
For Linux OS, participants must download also official scripts to run the code (link) and auxiliary programs to plot band structure, DOSs and charge density maps: Crgra2006.
For Windows, a simple GUI is available to run the code. Auxiliary programs are also provided with the GUI. A postscript viewer must be installed on your laptop. We suggest you to download and install ghostscript and ghostview (link).
Participants are kindly invited to download visualization tools which will be shown during the short-course: