Index by engine¶
ADF¶
Structure and Reactivity
Vibrational Spectroscopy
Optical Properties, Electronic Excitations
NMR
Electronic Structure, Model Hamiltonians
Electronic Transport
Analysis
BAND¶
Structure and Reactivity
Optical Properties, Electronic Excitations
Electronic Structure, Model Hamiltonians
Electronic Transport
Analysis
DFTB¶
Structure and Reactivity
Molecular Dynamics and Monte Carlo
Vibrational Spectroscopy
Optical Properties, Electronic Excitations
Electronic Transport
Analysis
Parametrization
ReaxFF¶
Structure and Reactivity
Molecular Dynamics and Monte Carlo
Parametrization
MLPotential¶
Structure and Reactivity
ForceField¶
Molecular Dynamics and Monte Carlo
Hybrid¶
Structure and Reactivity
MKMCXX and Zacros¶
Structure and Reactivity