qml.qchem.mol_basis_data

mol_basis_data(name, symbols, load_data=False)

Generates default basis set parameters for a molecule.

This function generates the default basis set parameters for a list of atomic symbols and computes the total number of basis functions for each atom.

Parameters

• name (str) – name of the basis set

• symbols (list[str]) – symbols of the atomic species in the molecule

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

Returns

the number of atomic basis functions and the basis set parameters for each atom in the molecule

Return type

tuple(list, tuple)

Example

>>> n_basis, params = mol_basis_data('sto-3g', ['H', 'H'])
>>> print(n_basis)
[1, 1]
>>> print(params)
(((0, 0, 0), [3.425250914, 0.6239137298, 0.168855404], [0.1543289673, 0.5353281423, 0.4446345422]),
 ((0, 0, 0), [3.425250914, 0.6239137298, 0.168855404], [0.1543289673, 0.5353281423, 0.4446345422]))

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