Software and Downloads

Grimme group

• DFT-D3 - A dispersion correction for DFT-functionals
• DFT-D4 - A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  
• FODplot tools for TURBOMOLE
• gCP - A geometrical counterpoise correction for HF and DFT
• gCP-D3 Webservice - calculating online gCP-D3 corrections
• The GMTKN databases
• HF-3c - A Corrected Small Basis Set Hartree-Fock Method
• Metal-organic reactions (MOR41)
• QCEIMS (Quantum Chemistry Electron Ionization Mass Spectrometry) and movies from QCEIMS trajectories
• QMDFF - A general quantum mechanically derived force field
• QMSIM - A molecular dynamics simulation program of nonperiodic and periodic systems
• Reaction energies of Open-Shell Single-Reference Transition Metal Complexes (ROST61)
• sTDA - A simplified Tamm-Dancoff density functional approach for electronic excitation spectra
• Transition Metal Geometries (TMG145)
• AZIDE
• xtb - An extended tight-binding semi-empirical program package

Kirchner group

• FOMD - Floating Orbital Molecular Dynamics
• Movies from molecular dynamics simulations
• Peacemaker - The Quantum Cluster Equilibrium Approach to Liquid Phase Properties
• TRAVIS - Trajectory Analyzer and Visualizer

Bredow group

• Consistent Gaussian basis sets for solid-state calculations
• MSINDO download area

Neese group

• ORCA (MPI für Kohlenforschung)