Model Hamiltonians
Special exchange-correlation functionalsCO: asymptotically correct XC potentials
OH: Meta-GGA energy functionals
H: SIC-VWN potential
HI: Hartree-Fock
H2PO: B3LYP
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, MM dispersion
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
Acetonitrile in water: FDE NMR shielding
MM Dispersion
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
