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”.

Tentative schedule

Quitel2011 - Schedule
Note: Lectures in yellow; practical work in orange

Technical notes

For the practical work, participants will use their own laptops to run the calculations. Before coming to the short-course, attendants are kindly requested to download the demo version of the code from the CRYSTAL web site (both Linux and Windows versions are available). Installation of the demo version will be also possible during the 1st day during lunch time from CD-rom.

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: