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