CRYSTAL09 v2.0.1

The CRYSTAL Team is pleased to announce the release of CRYSTAL09 v2.0.1

Version 2.0.1 is mainly a bugfix release.
All users are encouraged to upgrade to v2.0.1 when possible

New web site for registration and download of CRYSTAL/CRYSCOR

From December 2012, the CRYSTAL and CRYSCOR codes are distributed through Aethia srl, a small company that represents an interface (denoted as Crystal Solutions) to CRYSTAL and CRYSCOR users.

The new web site is: www.crystalsolutions.eu

Ordering, payments, download, installation, advice about hardware and other activities unrelated to the use and development of the code will be available through the new web site.

This will allow users to have:

a faster management of purchase orders and requests
increased security in personal data handling and money transfer
an up-to-date professional technical knowledge of hardware and web publishing, where Aethia srl owns a great experience

Information about the use and development of the code, tutorials, schools and related events will remain on this web site.

[Read more...]

New events in 2013

MSSC2013 - Ab initio Modelling in Solid State Chemistry
Torino Edition (Experienced Users)
Torino (Italy), September 1-5, 2013

Workshop in memory of Cesare Pisani
Torino (Italy), September 6-7, 2013

The workshop celebrates the life and accomplishments of Cesare Pisani, during his more than fourty-year academic career, and provides an occasion to remember his contributions to computational solid state chemistry and physics. The program features talks by several eminent scientists on the recent developments of theoretical and computational chemistry of crystalline systems.

MSSC2013 - Ab initio Modelling in Solid State Chemistry
London Edition (New Users)
London (UK), September 16-20, 2013

CRYSTAL09

The web site is open for registration and download

CRYSTAL09 is a major release and the most relevant new features are:

Static polarizability and dielectric tensor through a Coupled Perturbed HF/KS scheme
Phonon dispersion using a direct approach and infrared intensities through a Berry phase approach
Transition state search
Constant pressure geometry optimization of cell constants and atomic positions
Automated calculation of the elastic tensor of crystalline systems
Automated E vs V calculation for equation of state
New GGA functionals for solids
London-type empirical correction for dispersion interactions (Grimme scheme)
Automatic generation of nanotubes from single-layer systems
Helical symmetry for polymers
New tools for initial guess of SCF for d- and f-partly occupied atoms
New tools for the treatment of solid solutions
Revised implementation of Electron Momentum Density analysis and Compton profiles
Enhanced Massive-parallel version (MPPcrystal - distributed memory)

Interfaced to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the local MP2 correlated level

Overview

CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The first version was released in 1988 and then five next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03 and CRYSTAL06.

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:

Structural features
Vibrational properties

More information can be found at the following link
Examples of graphical animations of vibrational modes are shown here

Electronic structure
Magnetic properties
Dielectric properties
Elastic properties

A list of applications in solid state chemistry and physics gives an overview of the program capabilities.