qml.qchem.atom_basis_data

atom_basis_data(name, atom, load_data=False)

Generate default basis set parameters for an atom.

This function extracts the angular momentum, exponents, and contraction coefficients of Gaussian functions forming atomic orbitals for a given atom. These values are taken, by default, from the basis set data provided in basis_data. If load_data = True, the basis set data is loaded from the basis-set-exchange library.

Parameters

• name (str) – name of the basis set

• atom (str) – atomic symbol of the chemical element

• load_data (bool) – flag to load data from the basis-set-exchange library

Returns

tuple containing the angular momentum, the exponents and contraction coefficients of a basis function

Return type

list(tuple)

Example

>>> params = atom_basis_data('sto-3g', 'H')
>>> print(params)
[((0, 0, 0), [3.425250914, 0.6239137298, 0.168855404], [0.1543289673, 0.5353281423, 0.4446345422])]

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