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Our dear friend and colleague Cesare Pisani died on July 17, 2011.
Born in 1938, he graduated in Physics in 1963 at the University of Milano. His career took place in the University of Torino, where he became full professor in Quantum Chemistry in 1981. In 2009, he was awarded the title of Emeritus Professor of the University of Torino.
Throughout his scientific activity, he has been one of the leaders of the Theoretical Chemistry Group of the University of Torino. For almost forty years he has been developing and applying theoretical quantum mechanical methods for ab initio study of the electronic structure of solids. His pioneering developments have been implemented in the computer codes: CRYSTAL, EMBED and CRYSCOR, now extensively used by the solid state community throughout the world.
His scientific contribution in the computational quantum chemistry and physics is invaluable. In addition to his outstanding professional qualities, Cesare has been a wonderful and caring person. We owe him a debt of gratitude for his friendship and patient guidance.
All those who have worked and interacted with him, all his friends, colleagues and students, will deeply miss him.
CRYSTAL09 is a major release and the most relevant new features are:
The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock,
density functional or various hybrid approximations.
The Bloch functions of the periodic systems are expanded as linear combinations of atom centred
Gaussian functions. Powerful screening techniques are used to exploit real space locality.
Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed
with all-electron and valence-only basis sets with effective core pseudo-potentials.
The program can automatically handle space symmetry (230 space groups,
80 two-sided plane groups, 99 rod groups, 45 point groups are available ).
Point symmetries compatible with translation symmetry are provided for molecules.
Helical symmetry is now available (up to order 48).
Input tools allow the generation of a slab (2D system), or a cluster (0D system),
from a 3D crystalline structure, or the creation of a supercell with a defect, or
nanotubes (1D system) from a single-layer slab model (2D system).
The code may be used to perform consistent studies of the physical and chemical properties of molecules, polymers, surfaces and crystalline solids:
A list of applications in solid state chemistry and physics gives an overview of the program capabilities.