qml.qchem.load_basisset

load_basisset(basis, element)

Extracts basis set data from the Basis Set Exchange library.

Parameters

• basis (str) – name of the basis set

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

Returns

dictionary containing orbital names, and the exponents and contraction coefficients of a basis function

Return type

dict[str, list]

Example

>>> basis = '6-31g'
>>> element = 'He'
>>> basis = qml.qchem.load_basisset(basis, element)
>>> basis
{'orbitals': ['S', 'S'],
 'exponents': [[38.421634, 5.77803, 1.241774], [0.297964]],
 'coefficients': [[0.04013973935, 0.261246097, 0.7931846246], [1.0]]}

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