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Hi, |
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I just have a simple question regarding generally contracted basis sets.
The example on the website (the H2 molecule) is shown for a segmented basis set, and I was wondering what
prim_num
stands for in case of a generally contracted basis.Say I have 5 s-type primitives, which I contract into 3 contracted s orbitals (5s)->[3s]. Even though I only have 5 exponents for a generally contracted basis set, if I understood correctly the three contracted s orbitals define three different shells. Each of these shells has a radial function made of 5 primitive functions, thus I would expect
prim_num=15
in this case. Is this correct?If this is the case, this means that for generally contracted basis sets there will be a lot of redundant data for large systems made of the same atom type.
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