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…in-mismatch Add Cu complex geometry optimization example with correct spin setup
update mf = dft.KS(mol)
HichamAmer
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HichamAmer
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Thanks for the suggestion! I’ve updated the code to use mf = dft.KS(mol) so that it automatically selects RKS or UKS based on the spin setting.
| ``spin=1`` to :class:`pyscf.gto.Mole` (``2S = N_alpha - N_beta``) and use an | ||
| open-shell mean-field object such as :class:`pyscf.dft.UKS`. Omitting the spin | ||
| information leads to the ``Electron number ... and spin ... are not | ||
| consistent`` error reported by PySCF. |
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I don't understand the Omitting ... sentence. Did you mean "avoiding"?
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I don't understand the meaning of adding an example in this repo, since 1) the examples here are basically a copy of pyscf-core repo's examples and often not up-to-date, 2) your added example is not referenced in the doc. Btw, I can see your example is created by codex. Have you checked the validity of AI generated content? like, at least it should be possible to run the example successfully in a real machine and the molecule should be existent in the real world. |
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Geometry optimization for a copper complex using PySCF