27/04/2018
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:
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Two new composite DFT methods, HSE-3c, B97-3c, are available.
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Analytical forces (gradients) for the geometrical Counterpoise (gCP) method and the SRB correction (used in HF-3c and B97-3c) are now available.
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The code for DIIS accelerator has been improved in terms of efficiency (with average speedups of about 8% on routine calculations).
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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:
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A bug in the LSRHS-PBE functional has been fixed.
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A bug arising in the ATOMINSE keyword eventually inserting ghost atom has been fixed.
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A bug in the construction of some super-cells for phonon dispersion calculations has been fixed.
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The FDAOSYM option for analyzing the partial occupation of d- and f-type orbital shells has been restored.
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A bug in the internal guess of the density matrix of low-symmetry systems for self-consistent hybrid functionals has been fixed.
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Elastic calculations with the gCP correction and composite methods have been enabled.
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The MULTITASK option for task-farming in harmonic frequency calculations has been restored
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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.
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A default temperature range has been introduced in quasi-harmonic approximation calculations.
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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.
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