I want to code an UHF code. Hence for each atom I need the lowest energy electronic configuration. Is there a python package/library that already does it?
1 Answer
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Mendeleev
You can use a python library called Mendeleev. Below is an example of a Silicon atom.
from mendeleev import element
si = element('Si')
print(si.econf)
>> '[Ne] 3s2 3p2'