extract_orca.extract

extract_orca.extract(file, do_order_bonds=0)

Extracts and creates a molecule from an orca output. If there is TD-DFT calculations, the molecule will also have the transitions and the dipole moments in its properties.

Parameters:

• file (str) – the name of the file

• do_order_bonds (bool, optional) – If the algorithm that finds bonds tries to find the order of the bonds.

Retruns

molmolecule

The moelcule