Questions tagged [spin]

For questions about "spin angular momentum", spin states, and anything else having to do with spin.

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Localising radicals on groups or atoms in Gaussian

I am interested in computing single point interaction energy between monomers of radicals located specifically on certain groups or atoms. I have been looking at forums and so and it seems that it is ...
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Do there exist a theoretically exact DFT method and XC functional, possibly modified from those for closed-shell molecules, for open-shell molecules?

I'm trying to analyse an extremely complex molecule's electron affinity; the molecule is much too large to perform post-HF methods on, meaning that open-shell DFT is the only option available. While I ...