Molecule

Container of gauxc.Atom objects; behaves like a Python list.

Constructor

Molecule(atoms=[])

Parameters

• atoms (list[Atom], optional) — initial list of atoms.

Methods

• maxZ() — return the largest atomic number in the molecule.

List interface

• len(mol), mol[i], mol.append(atom) and iteration are supported.

Example

atoms = [
    gxc.Atom(6, 0.0, 0.0, 0.0),
    gxc.Atom(1, 1.0, 1.0, 0.0),
    gxc.Atom(1, -1.0, 1.0, 0.0),
]
mol = gxc.Molecule(atoms)
print(f"Number of atoms: {len(mol)}")
print(f"Heaviest element: Z = {mol.maxZ()}")