New major release CRYSTAL17!

06/09/2017

The CRYSTAL Team is pleased to announce the release of CRYSTAL17

CRYSTAL17 is a major release and the most relevant new features are:

• Implementation of the DIIS convergence accelerator (set as a default) for the SCF and CPHF/KS (first- and second-order) self-consistent procedures
• Implementation of a fully-automated scheme for the evaluation of volume-dependent thermal properties through the Quasi-harmonic Approximation (QHA). Lattice thermal expansion (isotropic and anisotropic), constant-pressure thermodynamic properties, P-V-T equation-of-state, Gruneisen parameters, thermal dependence of the bulk modulus (isothermal and adiabatic) are computed;
• Implementation of Grimme’s -D3 correction of DFT for dispersive interactions (including both two- and three-body terms) with all default parameters stored internally in the code (not to be given by input).
• Implementation of the Grimme’s geometrical CounterPoise (gCP) empirical correction to remove the BSSE
• Composite methods for molecular crystals, namely: HF-3c and PBEh-3c
• Implementation of new range-separated hybrid functionals based on the ITYH scheme: LC-BLYP, SC-BLYP, CAM-B3LYP
• Extension of the CPHF/KS module to some range-separated hybrids, namely: wB97, wB97-X, LC-BLYP, SC-BLYP, CAM-B3LYP, RSHXLDA
• Automated implementation of self-consistent hybrid functionals
• Possibility of fractional charge and spin
• Hirshfeld-I partitioning scheme for the electron charge density
• Dynamic first hyper-polarizability (Second Harmonic Generation and Pockels tensors)
• Extension of the calculation of the second hyper-polarizability to open-shell systems when using LDA and GGA functionals
• Vibrational contribution to first hyper-polarizability
• Calculation of the elastic tensor under hydrostatic pressure; complete directional analysis of elastic wave velocities through merge of the AWESOME code
• Analytical piezoelectric tensor through a CPHF/KS approach
• Nuclear-relaxation contribution to elastic and piezoelectric tensors through the evaluation of the "internal-strain" tensor
• Calculation of the Piezo-optic tensor
• Total and projected vibrational density-of-states (VDOS); Neutron-weighted VDOS for Inelastic Neutron Scattering (INS)
• Evaluation of the spin-contamination
• Restored option for Restricted-Open Hartree-Fock (ROHF)
• Calculation of the XRD spectrum from XRD structure factors
• 3D plotting of crystalline orbitals
• Evaluation of electronic transport properties (electron conductivity, Seebeck) using semiclassical Boltzmann transport theory and analytical evaluation of band velocities
• Interface with the WanT public code to evaluate the coherent electron transport
• CRYSPLOT: A new web-oriented application for an easy visualization of computed properties