Table of Contents
General notes on the Examples
Model Hamiltonians
NiCu surface alloy with GGA xc potential
MetaGGA functionals
Relativistic effects: Platinum slab
Spin polarization: antiferromagnetic iron
Graphene sheet with dispersion correction
H on perovskite with the COSMO solvation model
Applying a homogeneous electric field
Fixing the band gap of NiO with GGA+U
Fixing the band gap of ZnS with the TB-mBJ model potential
Precision and performance
Convenient way to specify a basis set
Confinement and tails options for copper dimer
Restarts
Restart the SCF
Properties on a grid
Strucure and Reactivity
NaCl: Bulk Crystal
Polyacetylene polymer calculation
Pd bulk
Ne bulk
Atomic energies
Hydrogen on Pt surface
Calculating the atomic forces
Optimizing the geometry
Nuclear gradient with a MetaGGA functional
Frequency run and transition state search
Time dependent DFT
Time-dependent DFT calculations for bulk silicon
Time-dependent DFT calculations for bulk helium
Time-dependent DFT calculations for bulk diamond
Time-dependent DFT calculations for hydrogen chain
Time-dependent current DFT calculations for a metal
Spectroscopy
hyperfine A-tensor
Zeeman g-tensor
NMR
EFG
Analysis
CO absorption on a Cu slab: fragment option and densityplot
Cu_slab: 2-dim. Finite temperature and orbital plot
NaCl: ionic fragments
Bader analysis
Band structure plot
List of examples

85.10.201.17

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