Sample Runs with ADF

Geometry Optimizations
H₂O: 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
PtCl₄H₂^2–: 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

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