PCrystal14 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. 

Version: 1.0.4

Availability: MARCONI

Target: restricted

Official web site: http://www.crystal.unito.it

Related Commands:

You can load the module with the command:

module load pcrystal14


Help and Documentation:

You can find documentation on the module, with the command

module help pcrystal14