Software from the Grimme group
xtb - An extended tight-binding semi-empirical program package
crest - A conformational sampling program based on the GFN-xTB methods
DFT-D3 - A dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methodsDFT-D3
D4 - A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
FODplot tools for TURBOMOLE (6.7 or higher)
gCP- A geometrical counterpoise correction for HF and DFT
gCP-D3 Webservice
GMTKN24, GMTKN30 and GMTKN55 Databases
HF-3c - A Corrected Small Basis Set Hartree-Fock Method
Metal-organic reactions (MOR41)
QCEIMS and movies from QCEIMS trajectories
QMDFF - A General Quantum Mechanically Derived Force Field for Molecules and Condensed Phase Simulations
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