Examples
Sample Runs with ADF
Geometry Optimizations
ZORA and spin-orbit Relativistic Effects
IR Frequencies, transition state searches, linear transits, intrinsic reaction coordinates
Analysis options: fragment orbitals and bond energy decomposition
Various applications with ADF
Time-dependent DFT applications
Special exchange-correlation functionals
QM/MM calculations
POST-ADF Property and utility programs
NMR chemical shifts and spin-spin coupling constants
ESR / EPR properties
Analytic second derivatives
Post-ADF analysis utilities
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
