Crystal17¶
Description¶
CRYSTAL is a general-purpose program for the study of periodic systems. The code may be used to perform consistent studies of the physical and chemical properties of crystalline solids, surfaces, polymers, nanotubes and molecules. The CRYSTAL program computes the electronic structure, structural features, vibrational, magnetic, dielectric (linear and non-linear electric susceptibilities up to forth-order), elastic, piezoelectric, photoelastic, thermodynamic (Quasi-Harmonic Approximation) and transport properties of periodic systems, within Hartree Fock, density functional or various hybrid approximations (global and range-separated 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 and unrestricted calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials. A unique feature is the extensive exploitation of symmetry to achieve computational efficiency: 230 space groups, 80 two-sided plane groups, 99 rod groups and helical symmetry, 32 crystallographic point groups and molecular point group symmetry.
Extensions¶
- MPP - An enhanced massive parallel version of the code to allow users to reach an improved scaling in parallel executing on supercomputing resources.
- CRYSCOR - (for CRYSTAL14/09 only) Local second order Møller-Plesset Perturbation Theory - LMP2 for 1D-, 2D- and 3D-periodic non-conducting systems.
Versions