CRYSTAL17 Program Features

Full Features

New features with respect to CRYSTAL14 are in italics and red

Hamiltonians

  • Hartree-Fock Theory
    • Restricted (RHF)
    • Unrestricted (UHF)
    • Restricted-Open (ROHF)
  • Density Functional Theory
    • Semilocal functionals: local [L], gradient-corrected [G] and meta-GGA (tau-dependent) [T]
    • Hybrid HF-DFT functionals
      • Global hybrids: B3PW, B3LYP (using the VWN5 functional), PBE0 and more
      • Range-separated hybrids:
        • Screened-Coulomb (SC): HSE06, HSEsol, SC-BLYP
        • Middle-range (MC): HISS
        • Long-range Corrected (LC): LC-wPBE, LC-wPBEsol, wB97, wB97-X, RSHXLDA, LC-BLYP, CAM-B3LYP
    • Minnesota semilocal and hybrid functionals:
      • M05 family: M05, M05-2X
      • M06 family: M06, M06-2X, M06-HF, M06-L
    • Double hybrid functionals: B2-PLYP, mPW2-PLYP, B2GP-PLYP
    • User-defined hybrid functionals
    • Self-consistent global hybrid functionals (sc-hyb)
    • Numerical-grid based numerical quadrature scheme
    • London-type empirical correction for dispersion interactions (DFT-D2 scheme)
    • DFT-D3 correction for dispersive interactions. Automated, parameter-free implementation
  • Grimme’s geometrical CounterPoise (gCP) empirical correction to remove the BSSE
  • Composite methods for molecular crystals: HF-3c and PBEh-3c

Energy derivatives

  • Analytical first derivatives with respect to the nuclear coordinates and cell parameters
    • Hartree-Fock and Density Functional methods (LDA, GGA, mGGA, global- and range-separated hybrids)
    • All-electron and Effective Core Potentials
  • Analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS)
    • Dielectric tensor, polarizability (linear-optical properties)
    • First Hyper-polarizability (non linear-optical property)
      • Second-Harmonic Generation
      • Pockels Effect
    • Second Hyper-polarizability (non linear-optical property)
    • Extended to Open-Shell Systems and some range-separated hybrid functionals
  • Mixed analytical derivatives with respect to an applied electric field and either a nuclear displacement or a cell distortion (CPHF/CPKS)
    • Born-charge tensor
    • Raman polarizability tensors
    • Direct Piezoelectric tensor (electronic term)

Type of calculation

  • Single-point energy calculation
    • Fock Matrix-mixing Scheme
    • Broyden Convergence Accelerator
    • Anderson Convergence Accelerator
    • DIIS Convergence Accelerator
    • Tools to define an Initial Guess for Magnetic Systems
    • Fractionally-charged Systems
    • Use of Fractional Spin
    • Spin Contamination Correction
  • Geometry optimizations
    • Uses a quasi-Newton algorithm
    • Optimizes in symmetry-adapted cartesian coordinates
    • Optimizes in redundant coordinates
      • New internal coordinates handling and algorithm for back-transformation
    • Full geometry optimization (cell parameters and atom coordinates)
    • Freezes atoms during optimization
    • Constant volume or pressure constrained geometry optimization (3D only)
    • Transition state search
  • Harmonic vibrational frequencies
    • Harmonic vibrational frequencies at Gamma point
    • Phonon dispersion using a direct approach (efficient supercell scheme)
    • Phonon band structure and DOSs
    • Calculation of Atomic Displacement Parameters and Debye-Waller factors
    • IR intensities through localized Wannier functions and Berry Phase
    • IR and Raman intensities through CPHF/CPKS analytical approach
    • Simulated reflectance, IR and Raman spectra
    • Vibrational contribution to dielectric tensor
    • Vibrational contribution to first-hyper-polarizability
    • Exploration of the energy and geometry along selected normal modes
    • Total and Projected Vibrational Density-of-States (VDOS)
    • Neutron-weighted VDOS for Inelastic Neutron Scattering
  • Anharmonic frequencies for X-H bonds
  • Automated calculation of the elastic tensor of crystalline systems
    • Generalized to 2D and 1D systems
    • Calculation of directional seismic wave velocities
    • Calculation of isotropic polycrystalline aggregates elastic properties via Voigt-Reuss-Hill scheme
    • Elastic Tensor under Pressure
    • Complete Analysis of Elastic wave velocities through AWESOME Code
    • Nuclear-relaxation Term through Internal-strain Tensor
  • Automated E vs V calculation for equation of state (3D only)
    • Murnaghan, Birch-Murnaghan, Vinet, Poirer-Tarantola and polynomial
    • Automated calculation of pressure dependence of volume and bulk modulus
  • Automated Quasi-harmonic Approximation (QHA) for Thermal Properties
    • Volume-dependent Thermodynamic properties
    • Lattice Thermal Expansion (anisotropic)
    • P-V-T Equation-of-State
    • Constant-pressure thermodynamic properties
    • Temperature dependence of Bulk modulus (isothermal and adiabatic) – Gruneisen Parameters
  • Automated calculation of piezoelectric and photoelastic tensors
    • Direct and converse piezoelectricity (using the Berry phase approach)
    • Elasto-optic tensor through the CPHF/CPKS scheme
    • Electric field frequency dependence of photoelastic properties
    • Nuclear-relaxation Term of Piezoelectric Tensor through Internal-strain Tensor
    • Piezo-optic fourth-rank Tensor
    • Analytical Piezoelectric Tensor through CPHF/KS Scheme
  • Improved tools to model solid solutions
    • Generation of configurations
    • Automated algorithm for computing the energy (with or without geometry optimization) of selected configurations

Basis set

  • Gaussian type functions basis sets
    • s, p, d, and  f  GTFs
    • Standard Pople Basis Sets
      • STO-nG n=2-6 (H-Xe), 3-21G (H-Xe), 6-21G (H-Ar)
      • polarization and diffuse function extensions
    • Internal library of basis sets with simplified input
    • User-defined External Library supported
    • User-specified basis sets supported
  • Pseudopotential Basis Sets
    • Available sets are:
      • Hay-Wadt large core
      • Hay-Wadt small core
    • User-defined pseudopotential basis sets supported

Periodic systems

  • Periodicity
    • Consistent treatment of all periodic systems
    • 3D - Crystalline solids (230 space groups)
    • 2D - Films and surfaces (80 layer groups)
    • 1D - Polymers
      • space group derived symmetry (75 rod groups)
      • helical symmetry (up to order 48)
    • 1D - Nanotubes (with any number of symmetry operators)
    • 0D - Molecules (32 point groups)
  • Automated geometry editing
    • 3D to 2D - slab parallel to a selected crystalline face (hkl)
    • 3D to 0D - cluster from a perfect crystal (H saturated)
    • 3D to 0D - extraction of molecules from a molecular crystal
    • 3D to n3D - supercell creation
    • 2D to 1D - building nanotubes from a single-layer slab model
    • 2D to 0D - building fullerene-like structures from a single-layer slab model
    • 3D to 1D, 0D - building nanorods and nanoparticles from a perfect crystal
    • 2D to 0D - construction of Wulff's polyhedron from surface energies
    • Several geometry manipulations (reduction of symmetry; insertion, displacement, substitution, deletion of atoms)

Wave function analysis and properties

  • Band structure
  • Density of states
    • Band projected DOSS
    • AO projected DOSS
  • Crystal Orbital Overlap/Hamiltonian Populations
  • All Electron Charge Density - Spin Density
    • Density maps
    • Mulliken population analysis
    • Density analytical derivatives
    • Hirshfeld-I Partitioning Scheme
  • 3D plotting of crystalline orbitals
  • Electronic Transport Properties
    • Boltzmann Transport Properties
      • electrical conductivity
      • Seebeck coefficient
      • electronic part of the thermal conductivity
    • Transport across Nanojunctions (interfaced to WanT)
  • Atomic multipoles
  • Electric field
  • Electric field gradient
  • Static structure factors and dynamic structure factors including the Debye-Waller factor
  • Electron Momentum Density and Compton profiles
    • Electron momentum density maps
    • Automated anisotropy maps
    • Partitioning according to Wannier functions
  • Electrostatic potential and its derivatives
    • Quantum and classical electrostatic potential and its derivatives
    • Electrostatic potential maps
  • Fermi contact
  • Localized Wannier Functions (Boys method)
  • Mossbauer effect (isotropic effect and quadrupolar interaction)
  • Dielectric properties
    • Spontaneous polarization
      • Berry Phase
      • Localized Wannier Functions
    • Dielectric constant through finite-field approximation
  • Topological analysis of the electron charge density via the TOPOND package, fully integrated in the program

Software performance

  • Memory management: dynamic allocation
  • Full parallelization of the code
    • parallel SCF and gradients for both HF and DFT methods
    • Replicated data version (MPI)
      • Parallel version of the "properties" module
      • parallelization strategy on IRREPs
    • Massive parallel version (MPI) (distributed memory) (Improved version: lower memory usage and better scaling)
  • Enhanced exploitation of the point-group symmetry

Interfaces

  • Internal interface to CRYSCOR (serial version) for electronic structure calculations of 1D, 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids (to be updated to CRYSTAL17)
  • Internal interface to TOPOND for topological analysis of the charge density
  • External interface to WanT for calculation of transport properties across nanojunctions

Visualization tools

CRYSPLOT: A new web-based visualization tool to plot computed properties such as band structure, density of states, 2D maps, simulated vibrational spectra, and many others