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CRYSTAL17
Crystal is a general-purpose program for the study of crystalline solids. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations.
Get the demo version
To get an evaluation copy you first have to register, then log in to your account and you'll find the download link in your personal account page.
Crystal
Crystal lets you perform consistent studies of the physical and chemical properties of molecules, polymers, surfaces and crystalline solids:
- Structural features
- Vibrational properties
- Electronic structure
- Magnetic properties
- Dielectric properties
- Elastic properties
New features
The CRYSTAL Team is pleased to announce the release of CRYSTAL17 (v1.0.1).CRYSTAL17 is major release and the most relevant new features are:
- Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme
- Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...)
- Raman and IR intensities through a CPHF/KS approach
- Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems
- New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids
- Automatic generation of fullerene-like structures
- New tools to model low-dimensionality systems (nanorods, nanoparticles, ...)
- New tools for the treatment of solid solutions
- Improved Massive-parallel version (MPPcrystal - distributed memory)
- Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids
- Internal interface to TOPOND for topological analysis of the charge density
Crystal Solutions
Crystal Solutions team is specialized in delivering CRYSTAL oriented and ready to use solutions, able to meet customers specific issues.
To buld an efficient computing facility requires experience and a deep knowledge of the hardware and software resources involved. In general, a good HPC solution should provide:
- maximum performance in the execution of application codes, throughout a careful choice of hardware components according to the software packages requirements
- high availability, both for software (stability) and for hardware (minimum number of failures)
- scalability and flexibility, in order to be able to expand the computing capacity in time
- easy of useness, both for the users and for the administrators
- reduced acquisition and operational cost, comparing to real computing performance
Crystal Solutions meets all these requirements and offers turnkey solutions that includes all the hardware and software components needed to efficiently use CRYSTAL:
Entrust CRYSTAL's authors to find the most optimized and cost-effective configurations, equipped with a complete software platform that is optimized for CRYSTAL and that includes:
- MPI libraries
- optimized compilers
- job management systems
- monitoring tools
- cluster computing middleware
- …and more
To address Crystal Solutions means to receive a specific advice that helps you manage as best as you can all the aspectes and issues related to systems and software usage. This added value is essential to be able to fully exploit all CRYSTAL potential, turning it into a real competitive advantage.