8000 More careful spin multiplicity handling · Issue #12 · sail-sg/d4ft · GitHub
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More careful spin multiplicity handling #12

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zekun-shi opened this issue Jul 26, 2023 · 0 comments
Open

More careful spin multiplicity handling #12

zekun-shi opened this issue Jul 26, 2023 · 0 comments

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@zekun-shi
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Currently, spin is calculated from the total number of electrons: spin = tot_ele % 2
so spin=1 for systems with an odd number of electrons.

However, the ground state of O3 contains 2 unpaired electrons, even though it is an even number of electrons, so O3 would require spin=2. This is because the HOMO orbital is degenerate so instead of pairing the highest electrons maintain the same spin and occupy separate orbitals.

We should add something like Hund's Rules
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