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Dealing with hydride ligands #29

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lmoranglez opened this issue Oct 7, 2024 · 0 comments
Open

Dealing with hydride ligands #29

lmoranglez opened this issue Oct 7, 2024 · 0 comments

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@lmoranglez
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I am currently using your code to build models with hydride ligands. I noticed that the 'relax' parameter is set to 'False' when hydrides are detected as SMILES (in io_process_input.py, lines 427 and 446). Could you please clarify the reasoning behind this decision? Does setting the 'relax' parameter to 'False' help to avoid significant convergence issues during the xtb optimization step?
Thank you for your assistance.
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