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
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
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