We are pleased to announce that CRYSTAL23 has been released! ­


This new version of the program has been optimized and made more efficient in many respects. New features have been developed, which include:

  • Treatment of spin-orbit coupling for DFT and hybrid DFT/HF approaches. Both a fully self-consistent approach and a second-variational approach are available for the calculation of energy, band structure, density-of-states, and electron densities (charge density, magnetization, paramagnetic current, spin currents).
  • Generalization of DFT and HF drivers to a two-component spinor framework for collinear and non-collinear DFT and hybrid DFT/HF calculations.
  • New meta-GGA density functional approximations (along with the corresponding hybrid versions) including: i) the non-empirical, physically motivated ones from Perdew and coworkers such as SCAN and r2SCAN; ii) the highly-parametrised semi-empirical ones belonging to the Minnesota family such as MN15, MN15L, rev-M06 and rev-M06L; iii) those derived from the B95 mGGA correlation functional, namely: B1B95, MPW1B95, MPWB1K, PWB6K and PW6B95.
  • Composite methods originally proposed by Grimme (namely: HF-3c, PBEh-3c and HSE-3c) have been revised with the goal of extending their applicability to inorganic solids, layered systems and metal-organic materials. Accordingly, the resulting methods are denoted as HFsol-3c, PBEsol0-3c and HSEsol-3c.
  • Extension of the coupled-perturbed approach for (hyper-)polarizabilities to range-separated hybrid functionals such as HSE06, HSEsol, HISS, LC-ωPBE and LC-ωPBEsol.
  • Accelerated calculation of derivatives of integrals for analytical gradients, which results in a speed-up of geometry optimization, equation-of-state, harmonic frequencies, elastic tensor calculations.
  • Extension of the LCAO sceme to basis functions of g type for the whole code.
  • Internal libraries for the extended set of POB consistent Gaussian basis sets for solids, development of new basis sets for Lanthanides and Actinides, internal basis set optimizer, perturbative treatment of diffuse basis functions.
  • Numerical schemes for the calculation of cubic and quartic anharmonic terms of the potential energy surface. Implementation of the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) approaches for anharmonic vibrational states.
  • New MPI+OpenMP hybrid parallel scheme for DFT energy and forces for an effective memory reduction.
  • Thermo-elasticity from a quasi-harmonic approach.
  • Tools to build structural models for multi-wall nanotubes.

Find here a full list of CRYSTAL program features

CRYSTAL23 is presented on the Journal of Chemical Theory and Computation, in the following paper, which has been selected as ACS Editors' Choice and thus made openly accessible.

Read it here

TOPOND23: A Tool for the Analysis of Chemical Bonding in Solids

A new version of the TOPOND module of the CRYSTAL suite is also available. TOPOND23, fully integrated with CRYSTAL23, is a powerful tool for the quantum-crystallographic analysis of chemical bonding in molecules and solids. It implements a thorough topological analysis of the electron density and its Laplacian via the quantum theory of atoms in molecules and crystals (QTAIMC). The program can run both in serial and parallel mode.

TOPOND23 has been generalized to f and g type basis functions thus allowing for the effective investigation of chemical bonds in complexes and materials containing Lanthanides and Actinides. New Python tools have been developed for plotting many relevant quantities, such as deformation densities, spin densities, Laplacian, gradient trajectories.

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