Example PyOrbb Analysis Scripts

To gain a better understanding of the capabilities of PyOrbb we have prepared example scripts that showcase the ease of use and effectiveness of the PyOrbb Python API. These examples have all been used and applied in real research applications over the recent period.

Detect π-Orbitals

PyOrbb script to differentiate π- and σ-orbitals.

pi_orbitals.html

Orbital Interactions Along a Reaction Path

PyOrbb script to generate movies of orbital interaction during a reaction.

tracking.html

Electronic Excitation Analysis/Filtering

PyOrbb script to analyse and filter data from UV/VIS excitation data.

excitations.html

Bonding or Antibonding?

PyOrbb script to distinguish bonding and antibonding MOs.

bonding.html

Orbital Movie

PyOrbb script to generate a movie showing orbitals during a reaction.

movie.html

MO Tracking

PyOrbb script to generate a movie showing orbitals during a reaction.

mo_tracking.html