Comments (1)
Hi,
you need to convert from the generally contracted to the segmented representation. So yes, you should have prim_num=15
.
It is true that there will be some redundancy in the storage, but I don't think it wil be a problem, compared to the size of integrals and other things that can be stored.
If one day it becomes a problem, the good way to proceed would be to allow writing directly segmented or generally contracted basis sets, and to read the data in any of these two formats, without necessarily knowing how the data is stored.
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