C RYSTAL14 : A program for the ab initio investigation of crystalline solids

The capabilities of the C rystal14 program are presented, and the improvements made with respect to the previous C rystal09 version discussed. C rystal14 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…