CRYSTAL¶
Description¶
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.
Replicated data parallel execution version.
More information¶
- Homepage: http://www.crystal.unito.it
Availability¶
| Module | NIC5 | Hercules2 | Dragon2 | Lemaitre3 | Dragon1 |
|---|---|---|---|---|---|
| CRYSTAL/17.1.0.2-iomkl-2015b-ifort14-P | ✓ | ||||
| CRYSTAL/17.1.0.2-iomkl-2017b-ifort17-P | ✓ | ||||
| CRYSTAL/17.1.0.2-iomkl-2017b-P | ✓ | ||||
| CRYSTAL/23.1.0.1-iomkl-2021b-ifort21.4-P | ✓ |