qiskit.chemistry.drivers.Molecule.absolute_distance

classmethod Molecule.absolute_distance(distance, geometry, atom_pair)

Parameters

• distance (float) – The (new) distance between the two atoms.

• geometry (List[Tuple[str, List[float]]]) – The initial geometry to perturb.

• atom_pair (Tuple[int, int]) – A tuple with two integers, indexing which atoms from the starting geometry should be moved apart. Atom1 is moved away (at the given distance) from Atom2, while Atom2 remains stationary.

Return type

List[Tuple[str, List[float]]]

Returns

end geometry