About the MSSC2007 School
The Theoretical Chemistry Group of the Torino University is organizing the ninth edition of the MSSC Summer School on the ab initio simulation of crystalline and defective solids with the CRYSTAL code.
Ab initio modeling has become an ever-increasing area of interest in solid state chemistry and materials science. Software for the quantum-mechanical study of electronic properties of crystalline systems is now available for widespread use on the part of a rapidly growing community of non-specialized users (material scientists, crystallographers, geologists, ...).
a general-purpose program for the study
crystalline solids, and the first to have become available to the
scientific community. It adopts Gaussian type functions as basis set and allows calculations at
HF, DFT and hybrid (e.g. B3LYP) levels of theory. Full geometry optimization and vibrational frequencies
calculation of crystals, surfaces, polymers and molecules can be carried out.
A new release of the code CRYSTAL06 has been issued recently.
The School is addressed to PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science and catalysis. It provides an overview of the possibilities offered by ab initio quantum mechanical techniques adopted in CRYSTAL when applied to the characterization of crystalline materials.
Its aim is to give some general information about the fundamental issues behind the code, with emphasis on practical aspects (discussion of models and strategies), and especially to provide attendants with the practical skill for a clever use of the program.
The capabilities of CRYSTAL06
will be illustrated, with hands-on tutorials organized in the afternoon