Programs and Methods

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