Open EBB2675 opened 1 month ago
This is what im currently working on:
@ndaelman-hu can you think of another scenario for atom centered basis sets?
Case 2: add different basis sets to different atoms
My question here would be how you decide to tie basis sets to groups of atoms? We can either tie them 1-by-1, or provide a mapping between the system hierarchy to basis sets. Likely there are even more ways, but starting with 1 general purpose would already be great.
The schema should cover the standard basis sets:
In addition, user defined basis sets, such as: