CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it can be used for single molecules.[1] It is written by V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I.J. Bush, Ph. D’Arco, and M. Llunell from Theoretical Chemistry Group at the University of Torino and the Computational Materials Science Group at the Daresbury Laboratory near Warrington in Cheshire, England. The current version is CRYSTAL06. Earlier versions were CRYSTAL88, CRYSTAL92, CRYSTAL95, CRYSTAL98 and CRYSTAL03.
References
- ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.2 pg 334, Crystal
External links
- CRYSTAL
- Computational Materials Science Group
- Theoretical Chemistry Group University of Torino
