Model Hamiltonians

Special exchange-correlation functionals
CO: asymptotically correct XC potentials
OH: Meta-GGA energy functionals
H: SIC-VWN potential
HI: Hartree-Fock
H₂PO: B3LYP
MM Dispersion: Molecular Mechanics dispersion-corrected functionals
ZORA and spin-orbit Relativistic Effects
Au₂: ZORA Relativistic Effects
Bi and Bi₂: Spin-Orbit
Tl: Spin-Orbit unrestricted non-collinear
AuH: excitation energies including spin-orbit coupling
Solvents, other environments
HCl: COSMO
N₂ and PtCO: Electric Field, Point Charge(s), use of Basis keyword
H₂O in water: frozen density embedding (FDE)
HeCO₂: FDE freeze-and-thaw
H₂O-Li(+): FDE geometry optimization
NH₃-H₂O: FDE geometry optimization
Acetonitrile in water: FDE NMR shielding
QM/MM calculations
pdb2adf: transforms a PDB file in a QM/MM adf-input file
QMMM_Butane: Basic QMMM Illustration
QMMM_CYT
QMMM_Surface: Ziegler-Natta catalysis

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