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CRYSTAL


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OS: Linux, ...

Methods: DFT, HF



Software package for DFT and HF calculations on periodic systems.

Features:
Hartree-Fock Theory
Density Functional Theory
Analytical first derivatives with respect to the nuclear coordinates and cell parameters
Single-point energy calculation
Automated geometry optimization
Harmonic frequencies at Gamma
Anharmonic frequencies for X-H bonds
Gaussian type functions basis sets
Pseudopotential Basis Sets
Periodicity
Automated geometry editing
Band structure
Density of states
All Electron Charge Density - Spin Density
Atomic multipoles
Electric field
Electric field gradient
Structure factors
Compton profiles
Electron Momentum Density
Electrostatic potential and its derivatives
Fermi contact
Localized Wannier Functions (Boys method)
Dielectric properties
Full parallelization of the code


Link: http://www.crystal.unito.it/


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