CRYSTAL

CRYSTAL23

The new version of CRYSTAL is available and can be downloaded from the CRYSTAL solutions web site
The CRYSTAL Team is pleased to announce the release of CRYSTAL23 (current version: v1.0.1). CRYSTAL23 is a major release and the most relevant new features are:

• Generalized Hartree-Fock theory, i.e. for a two-component spinor basis
• Non-Collinear Spin Density Functional Theory
• Spin-Current Density Functional Theory (SCDFT)
• New mGGA exchange-correlation functionals:
  • revised M06 functionals: revM06, revM06-L
  • MN15 family: MN15, MN15-L
  • SCAN and r2SCAN functionals
  • B95-based hybrid functionals: B1B95, mPW1B95, mPW1B1K, PWB6K, PW6B95
• Revised composite methods for solid state calculations (HFsol-3c, PBEsol0- 3c, HSEsol-3c)
• New integral engine for faster calculation of analytical energy derivatives
• Extension of CPHF/KS to HJS-based range-separated hybrid functionals (e.g. HSE06, HISS, LC-ωPBE)
• Derivatives of the Electron Density, up to fourth order, for f- and g-type AOs
• Two-component single-point energy calculation
  • Self-consistent treatment of Spin-Orbit Coupling (SOC)
  • Non-collinear initial guess for the magnetization
  • Fock matrix-mixing scheme
• Extension of Model Initial Hessian to Lanthanides and Actinides for geometry optimization
• Neutron-weighted VDOS for Inelastic Neutron Scattering - extended to heavy elements
• Anharmonic Vibrational Frequencies
  • Development of the potential energy surface including up to fourth-order force constants
  • Vibrational Self-Consistent Field (VSCF) and Vibrational Configuration Interaction (VCI) Treatments
• Thermo-Elasticity with quasi-static and quasi-harmonic schemes
• QHA generalized to 1D and 2D systems
• Extension of the LCAO Approach to g-type AOs
• Internal Libraries for POB-TZVP Consistent Basis Sets for Most Elements of the Periodic Table
  New Basis Sets for Lanthanides and Actinides with f Electrons in the valence
• Internal Basis Set Optimizer
• Perturbation theory enrichment of the basis set
• Internal Libraries for AREP and SOREP:
  • Columbus large core
  • Columbus small core
  • Stuttgart-Cologne large core
  • Stuttgart-Cologne small core
• 2D to 1D - building single and multi-wall nanotubes from a single-layer slab model
• All Electron Charge Density - Spin Density extended to f and g GTFs
• Collinear and Non-collinear Magnetization density maps
• Orbital-current density maps
• Spin-current density maps
• OpenMP+MPI Hybrid Parallelism for SCF and Forces

TOPOND23

The new version of TOPOND is now available within the CRYSTAL23 package
The CRYSTAL Team is pleased to announce the release of TOPOND23, an indispensable tool for the topological analysis of electron density and its Laplacian through the instruments of the Quantum Theory of Atoms in Molecules and Crystals.
TOPOND23 most relevant new features are:

• Extension to the use of f- and g-types atomic orbitals.
  This opens up the possibility of studying the chemistry of f-electrons in complexes and compounds containing lanthanides and actinides. Here are the first exciting applications:
  1. Charge density analysis of actinide compounds from the quantum theory of atoms in molecules and crystals, J. Phys. Chem. Lett. 12, 1862, (2021).
  2. Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride, Molecules 26, 4227, (2021).
• New Python based tools for 2D visual analysis of the topological quantities, i.e. charge density, laplacian, trajectories, etc...

Overview

CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The first version was released in 1988 and then seven next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03, CRYSTAL06, CRYSTAL09, CRYSTAL14 and CRYSTAL17.

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations (global and range-separated hybrids). The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality.
Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials.

The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups, 99 rod groups, 45 point groups are available ). Point symmetries compatible with translation symmetry are provided for molecules. Helical symmetry is available (up to order 48).
Input tools allow the generation of a slab (2D system), or a cluster (0D system), from a 3D crystalline structure, or the creation of a supercell with a defect, or single- and multi-wall nanotubes (1D system) from a single-layer slab model (2D system).

The code may be used to perform consistent studies of the physical and chemical properties of molecules, polymers, nanotubes, surfaces and crystalline solids. The full list of features can be found here.