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Our dear friend and colleague Roberto Orlando, one of the main developers of the CRYSTAL code in the last
thirty years, passed away prematurely on April 19, 2016.
All those who have worked and interacted with him, all his friends, colleagues and students, will deeply miss him.
The CRYSTAL Team is pleased to announce the release of
CRYSTAL14 (current version: v1.0.4).
CRYSTAL14 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 (global, range-separated and double-hybrids).
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, nanotubes, surfaces and crystalline solids:
A list of applications in solid state chemistry and physics gives an overview of the program capabilities.