CRYSTAL17 update available (v1.0.2)


The CRYSTAL Team is pleased to announce the release of CRYSTAL17 v1.0.2 that is mainly a bugfix release (released on 19/04/2018)

All CRYSTAL17 users are encouraged to upgrade to v1.0.2 as soon as possible.

The main novelties in the new v1.0.2 version of CRYSTAL17 are:

  • Two new composite DFT methods, HSE-3c, B97-3c, are available.
  • Analytical forces (gradients) for the geometrical Counterpoise (gCP) method and the SRB correction (used in HF-3c and B97-3c) are now available.
  • The code for DIIS accelerator has been improved in terms of efficiency (with average speedups of about 8% on routine calculations).
  • A different algorithm is now used for solving the DIIS equation. As a consequence, small numerical discrepancies with respect to v1.0.1 might be observed.
In addition there are various small bug fixes:
  • A bug in the LSRHS-PBE functional has been fixed.
  • A bug arising in the ATOMINSE keyword eventually inserting ghost atom has been fixed.
  • A bug in the construction of some super-cells for phonon dispersion calculations has been fixed.
  • The FDAOSYM option for analyzing the partial occupation of d- and f-type orbital shells has been restored.
  • A bug in the internal guess of the density matrix of low-symmetry systems for self-consistent hybrid functionals has been fixed.
  • Elastic calculations with the gCP correction and composite methods have been enabled.
  • The MULTITASK option for task-farming in harmonic frequency calculations has been restored
  • The use of the FDOCCUP option to force a desired partial occupation of d- and f-type orbital shells has been made available also for elastic and equation-of-state calculations.
  • A default temperature range has been introduced in quasi-harmonic approximation calculations.
  • Printing of hyperpolarizabilities in output has been improved.
Licensee CRYSTAL17 users can freely download the new version through their accounts at the Crystal Solutions web site.
« News archive