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338 Database entries




Ratings:    1  votes

CASTEP

CASTEP is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules.


Ratings:    2  votes

VASP

VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.


Ratings:    1  votes

WIEN2k

The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT).


Ratings:    4  votes

Materials_Studio

Materials Studio offers user-friendly access to a complete range of computational materials science methods.


Ratings:    2  votes

Atomistix-ToolKit

QuantumWise software is used to model the electronic structure of molecules, crystals, and surfaces.


Ratings:    3  votes

ChemShell

Interfaces to a variety of QM and MM codes, including GAMESS-UK,MNDO, TURBOMOLE, GAUSSIAN, Molpro, Orca, NWChem, DMol3, DL_POLY, CHARMM, GULP, GROMOS


Ratings:    1  votes

HyperChem

All-in-one Computational Chemistry package


Ratings:    0  votes

ADF

ADF is a quantum chemistry software package based on Density Functional Theory (DFT).


Ratings:    0  votes

CRYSTAL

Software package for DFT and HF calculations on periodic systems.


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