qml.qchem.mol_basis_data

mol_basis_data(name, symbols)[source]

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

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]))