Examples¶
The $ADFHOME/examples/dftb directory contains many different example files, covering various DFTB options. This is a selection of relevant examples.
- Example: Normal modes (frequencies) for aspirin
- Example: Molecular dynamics
- Example: Linear transit
- Example: PES scan and transition state search for H2 on graphene
- Example: Vibrational circular dichroism
- Example: Electronic transport with NEGF
- Example: Diamond under pressure
- Example: Elastic tensor
- Example: Excited states frequencies
- Example: Geometry optimization for an excited state
- Example: Geometry optimization following a specific excited state
- Example: Fullerene excitations
- Example: Band structure with user-defined BZ path
- Example: Restarting a geometry optimization