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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 CRYSTAL14: A program for the ab initio investigation of crystalline solids International Journal of Quantum Chemistry 114

Article first published online: 11 MAR 2014 | DOI: 10.1002/qua.24658

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CRYSTAL is a general-purpose ab initio periodic program for the study of crystalline solids. It computes chemical and physical properties of periodic systems within Hartree–Fock, density functional or various hybrid approximations. Symmetry is fully exploited at all steps of the calculation. In this work, the last version of the code (CRYSTAL14) is presented. New capabilities and enhancements are discussed along with selected applications and performance benchmarks.

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