Table of Contents
ExamplesGeneral notes on the Examples
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
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
POST-ADF Property and utility programs
NMR chemical shifts and spin-spin coupling constants
HBr: NMR Chemical Shifts
HgMeBr: NMR Chemical Shifts
CH4: NMR Chemical Shifts, SAOP potential
CO: NMR Chemical Shifts, SIC-VWN potential
PF3: NMR Properties, Nucleus-independent chemical shifts
PF3: Comparison of NMR with EPR/NMR
VOCl3: NMR Properties
C2H2: Nuclear Spin-spin coupling constants
ESR / EPR properties
TiF3: ESR Properties
VO: collinear approximation
Ge+ and H2+: EPR spectrum
Analytic second derivatives
CN: Analytic second derivatives
CH4: Analytic second derivatives
HI: ZORA Analytic second derivatives
Post-ADF analysis utilities
NO2: Contour Plots using Densf and Cntrs
C2H2: Localization of Molecular Orbitals
Cu4CO: Density of States
Input for third party Software
adf2aim: convert an ADF TAPE21 to WFN format (for Bader analysis)
NBO analysis: adfnbo, gennbo
Sample Runs with BAND
NaCl: Bulk Crystal
Cu_slab: 2-dim. Periodic System
CO absorption on a Cu slab
Polyacetylene polymer calculation
Relativistic effects: Platinum slab
Pd bulk
Hydrogen on Pt surface
NiCu surface alloy with GGA xc potential
Confinement,tails, and nonorthogonalSCFbasis options for copper dimer
Time-dependent DFT calculations for bulk silicon
Time-dependent DFT calculations for hydrogen chain
