Cover Image, Volume 114, Issue 19


Abstract

image

On page 1287 (DOI: 10.1002/qua.24658), Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat, and Bernard Kirtman report on CRYSTAL, a general-purpose ab initio periodic program for the study of crystalline solids. CRYSTAL computes the properties of periodic systems within Hartree-Fock, density functional or various hybrid approximations. Systems of any periodicity can be treated by exploiting their symmetry at all calculation steps. The newest program version, CRYSTAL14, has recently been released and its new features are here presented. New capabilities and enhancements are discussed along with selected applications and performance benchmarks.

Ancillary