Crystal14 is an ab initio code that uses a Gaussian-type basis set: both pseudopotential and all-electron strategies are permitted; the latter is not much more expensive than the former up to the first-second transition metal rows of the periodic table. A variety of density functionals is available, including as an extreme case Hartree–Fock; hybrids of various nature (global, range-separated, double) can be used. In particular, a very efficient implementation of global hybrids, such as popular B3LYP and PBE0 prescriptions, allows for such calculations to be performed at relatively low computational cost. The program can treat on the same grounds zero-dimensional (molecules), one-dimensional (polymers), two-dimensional (slabs), as well as three-dimensional (3D; crystals) systems.
Official web site: http://www.crystal.unito.it
Setup the environment with the command
module load autoload crystal14
Help and Documentation:
Only licensed crystal users can use this module.
In order to use this module you need to possess a personal crystal license.
Write a mail to firstname.lastname@example.org for additional info
Detailed documentation can be found on the web at the original site https://www.crystal.unito.it/Manuals/crystal14.pdf