CRYSTAL14 v1.0.3 released

25/09/2014

The CRYSTAL Team is pleased to announce the release of CRYSTAL14 v1.0.3 (released on 03/09/2014).

Version 1.0.3 is mainly a bugfix release.
All users are encouraged to upgrade to v1.0.3 as soon as possible.

This is the list of options which have been fixed in the v1.0.3 version of CRYSTAL14:
  • Calculation of IR intensities and Piezoelectric tensor in MPP (massive parallel) mode
  • Phonon dispersion for 1D systems
  • Scan over internal coordinates
  • PREOPTGEOM and BUNITSDECO options in the FREQCALC block
  • Electronic band structure for systems without symmetry
  • Combination of Raman intensities and Grimme correction
  • Iterative optimization of atomic coordinates and cell
  • Piezoelectric constants for 1D systems
  • alculation of X-ray structure factors with shrinking factor set to 1
  • LC-wBLYP functional
  • Combination of ROTREF and PPAN options
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