The CRYSTAL Team is pleased to announce the release of CRYSTAL14 (current version: v1.0.3). CRYSTAL14 is a major release and the most relevant new features are:

  • Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme
  • Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, …)
  • Raman and IR intensities through a CPHF/KS approach
  • Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems
  • New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids
  • Automatic generation of fullerene-like structures
  • New tools to model low-dimensionality systems (nanorods, nanoparticles, …)
  • New tools for the treatment of solid solutions
  • Improved Massive-parallel version (MPPcrystal – distributed memory)
  • Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids
  • Internal interface to TOPOND for topological analysis of the charge density

Software Details

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License: University-Wide Commercial Site License

Application: Quantum chemistry, Molecular mechanics

Platform: Linux-64

Citation: R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, Ph. D’Arco, M. Llunell, M. Causa, Y. NoelCRYSTAL14 User’s Manual, University of Torino, Torino, 2014