# free chemist

of the hour:

Reinhard Maurer

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

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

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

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

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

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

###### All-in-one Computational Chemistry package

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

###### Software package for DFT and HF calculations on periodic systems.

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