CRYSTAL09 new features at a glance

Full Features

New features with respect to CRYSTAL06 are in italics and red

Hamiltonians

• Hartree-Fock Theory
• Restricted
• Unrestricted

• Density Functional Theory
• Local functionals [L] and gradient-corrected functionals [G]
• Exchange functionals
• Slater (LDA) [L]
• von Barth-Hedin (VBH) [L]
• Becke '88 (BECKE) [G]
• Perdew-Wang '91 (PWGGA) [G]
• Perdew-Burke-Ernzerhof (PBE) [G]
• Revised PBE functional for solids (PBEsol) [G]
• Second-order expansion GGA for solids (SOGGA) [G]
• Wu-Cohen '06 (WCGGA) [G]
• Correlation functionals
• VWN (#5 parameterization) (VWN) [L]
• Perdew-Wang '91 (PWLSD) [L]
• Perdew-Zunger '81 (PZ) [L]
• von Barth-Hedin (VBH) [L]
• Lee-Yang-Parr (LYP) [G]
• Perdew '86 (P86) [G]
• Perdew-Wang '91 (PWGGA) [G]
• Perdew-Burke-Ernzerhof (PBE) [G]
• Revised PBE functional for solids (PBEsol) [G]
• Wilson-Levy '90 (WL) [G]
• Hybrid HF-DFT functionals
• B3PW, B3LYP (using the VWN5 functional), PBE0
• User-defined hybrid functionals
• Numerical-grid based numerical quadrature scheme
• London-type empirical correction for dispersion interactions (Grimme scheme)

Energy derivatives

• Analytical first derivatives with respect to the nuclear coordinates and cell parameters
• Hartree-Fock and Density Functional methods
• All-electron and Effective Core Potentials

Type of calculation

• Single-point energy calculation

• Automated geometry optimization
• Uses a quasi-Newton algorithm
• Optimizes in symmetry-adapted cartesian coordinates
• Optimizes in redundant coordinates
• 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)
• IR intensities through either localized Wannier functions or Berry phase
• Calculation of the reflectance spectrum
• Exploration of the energy and geometry along selected normal modes

• Anharmonic frequencies for X-H bonds

• Automated calculation of the elastic tensor of crystalline systems (3D only)

• Automated E vs V calculation for equation of state (3D only)

• Automatic treatment of solid solutions

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
• 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)
• 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
• 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

• All Electron Charge Density - Spin Density
• Density maps
• Mulliken population analysis
• Density analytical derivatives

• Atomic multipoles

• Electric field

• Electric field gradient

• Structure factors

• Electron Momentum Density and Compton profiles (Enhanced version)

• Electrostatic potential and its derivatives
• Quantum and classical electrostatic potential and its derivatives
• Electrostatic potential maps

• Fermi contact

• Localized Wannier Functions (Boys method)

• Dielectric properties
• Spontaneous polarization
  • Berry Phase
  • Localized Wannier Functions
• Dielectric constant
  • New Coupled Perturbed HF(KS) scheme
  • Finite-field approximation

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)
• Massive parallel version (MPI) (distributed memory)