Contents 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 Use      Privacy Policy