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Randomized metal high spin complex generation #17

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marcelmbn opened this issue Aug 27, 2024 · 0 comments
Open

Randomized metal high spin complex generation #17

marcelmbn opened this issue Aug 27, 2024 · 0 comments
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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
Milestone
v1.0.0

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@marcelmbn
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  • 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
@marcelmbn marcelmbn added the enhancement New feature or request label Aug 27, 2024
@marcelmbn marcelmbn added this to the v1.0.0 milestone Aug 27, 2024
@marcelmbn marcelmbn added the algorithm Related to the back-end algorithm for generating the mindless molecules. label Aug 27, 2024
@github-staff github-staff deleted a comment from mengyanshou Aug 29, 2024
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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
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v1.0.0
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