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one_el_oxidation routine fails if not doing conformer and tautomer search #57

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lbabetto opened this issue Jun 15, 2022 · 1 comment

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lbabetto commented Jun 15, 2022

The routine fails if the conformer_search and tautomer_search flags are set to False. It detects every molecule as dissociated.

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lbabetto commented Jun 16, 2022

Not our fault, was a bug in xTB: grimme-lab/xtb#637

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