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grimme-lab
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MindlessGen
Mindless molecule generator in a Python package.
Apache License 2.0
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Randomized metal high spin complex generation
#17
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marcelmbn
opened
3 weeks ago
marcelmbn
commented
3 weeks ago
Currently,
UHF
setting is only available for lanthanides
3d/4d/5d metals are assumed to be always closed-shell
Idea
Apply a similar but more random algorithm also for transition metal complexes, as for the lanthanides
UHF
setting is only available for lanthanidesIdea