qml.qchem.load_basisset¶
-
load_basisset
(basis, element)[source]¶ 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]]}
code/api/pennylane.qchem.load_basisset
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