Sample Runs with ADF
Geometry OptimizationsH2O: Geometry Optimization
Formaldehyde: another Optimization
AuH: Scalar-Relativistic Optimization
H2O: restraint Geometry Optimization
ZORA and spin-orbit Relativistic Effects
Au2: ZORA Relativistic Effects
Bi and Bi2: Spin-Orbit
Tl: Spin-Orbit unrestricted non-collinear
IR Frequencies, transition state searches, linear transits, intrinsic reaction coordinates
NH3: Frequencies
HCN: LT, Frequencies, TS, and IRC
CH4+HgCl2⇔CH3HgCl+HCl: a TS search
H2O: constraint Linear Transit
Analysis options: fragment orbitals and bond energy decomposition
Ni(CO)4: Compound Fragments
PtCl4H22–: Fragments again
H2: Spin-unrestricted Fragments
PCCP: Bond Energy analysis open-shell fragments
TlH: Spin-Orbit SFO analysis
Various applications with ADF
Cr(NH3)6: Multiplet States
Cr(CO)5+CO: Basis Set Superposition Error
N2+: Localized Hole
NNO: Core-electron binding energies
HCl: Solvent Effects
N2 and PtCO: Electric Field, Point Charge(s), use of Basis keyword
CuH+: calculation of S2
Time-dependent DFT applications
Au2: Response Properties
Hyperpol: Hyperpolarizabilities of He and H2
HF: Dispersion Coefficients
DMO: Circular Dichroism spectrum
DMO: Optical Rotation Dispersion
Special exchange-correlation functionals
CO: asymptotically correct xc potentials
OH: Meta-GGA energy functionals
H: SIC-VWN potential
QM/MM calculations
QMMM_Butane: Basic QMMM Illustration
QMMM_CYT
QMMM_Surface: Ziegler-Natta catalysis
