Huckel Parameters

[PaulWAyers]

We need to be able to

• parse atom types
• assign appropriate α and β values based on Rauk's atom types (attached, page 94).
• compute appropriate α and β values using distance/overlap.

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UPD:

Based on the previous discussion with @giovanni-br we can refactor the existing pull-request
Specifically we can localize the implemented functionality into the new module "Rauk":
In the module itself:

Tasks

Beta Give feedback

1. data-related array should be moved into the separate file(s). Json can be a good file format especially, that it's a part of standard python library.
2. move function assign_Huckel_parameters to a separate file Rauk.py. Input should be list of tuples and the output are atom and bond dictionaries (we may change this later)
3. If in the tuple (e.g [("C1", "N2", 1.5)]) the third parameter is float, then we should build one body term using the Pariser-Parr atomic dictionary. The functionality should be stored at PariserParr.py file

Mulliken-1949-Formulas-and-numerical-tables-for-o.pdf
simple-hckel-molecular-orbital-theory.pdf

[RichRick1]

@giovanni-br the good starting point can be pull-request from last year applicant

[RichRick1]

I think we have fixed this issue