Discrepencies with NumValenceElectrons #7111
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jennijones
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@jennijones please provide the specific example that you're using, ideally with code, so that we can try and figure out what's going on. |
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I am running NumValenceElectrons() on the same molecule; in one case with the RDKit mol object direct from UFF optimisation, and in the other case converting that mol to xyz format, then back to mol, then adding connectivity with DetermineConnectivity().
I am getting 168 in the first case and 167 in the second case. Making the same calculation via DFT, the molecule does have 167 electrons. Why might the number returned in the first case be incorrect?
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