qml.qchem.atom_basis_data

atom_basis_data(name, atom)[source]

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 from the basis set data provided in basis_data.

Parameters
  • name (str) – name of the basis set

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

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])]