format_molecule_for_input

psi4.driver.p4util.format_molecule_for_input(mol, name='', forcexyz=False)

Function to return a string of the output of process_input() applied to the XYZ format of molecule, passed as either fragmented geometry string mol or molecule instance mol. Used to capture molecule information from database modules and for distributed (sow/reap) input files. For the reverse, see geometry().

Parameters:

• mol (Union[str, Molecule]) – Fragmented geometry string or molecule instance.

• name (str) – Name to call the resulting molecule.

• forcexyz (bool) – Use Cartesians, even for Z-Matrix molecules.

Return type:

str