Table of Contents

Examples BAND
Table of Contents
General notes on the Examples
Model Hamiltonians
NiCu surface alloy with GGA xc potential
MetaGGA functionals
Relativistic effects: Platinum slab
Precision and performance
Convenient way to specify a basis set
Confinement and tails options for copper dimer
Restarts
Restart the SCF
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
ESR
hyperfine A-tensor
Zeeman g-tensor
Analysis
CO absorption on a Cu slab: fragment option and densityplot
Cu_slab: 2-dim. Finite temperature and orbital plot
NaCl: ionic fragments
List of examples

Copyright Terms of UsePrivacy Policy