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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -224,6 +224,25 @@ As an example let us generate a grid for the water molecule:
224224 x, y, z, w = numgrid.get_angular_grid(num_angular_grid_points = 14 )
225225
226226
227+ Avoiding explicit exponent ranges
228+ ---------------------------------
229+
230+ Using the Python interface you can choose to not provide
231+ explicit exponent ranges and instead specify the basis
232+ set which is then fetched directly from
233+ https://github.com/MolSSI-BSE/basis_set_exchange
234+ using the wonderful
235+ `MolSSI BSE <https://molssi-bse.github.io/basis_set_exchange/ >`__:
236+
237+ .. code :: python
238+
239+ context = numgrid.new_atom_grid_bse(radial_precision = 1.0e-12 ,
240+ min_num_angular_points = 86 ,
241+ max_num_angular_points = 302 ,
242+ proton_charge = 8 ,
243+ basis_set = ' cc-pVDZ' )
244+
245+
227246 Saving grid in Numpy format
228247---------------------------
229248
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