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compile fails under ubuntu 22 #17

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zhangfq-chemistry opened this issue Dec 29, 2024 · 3 comments
Open

compile fails under ubuntu 22 #17

zhangfq-chemistry opened this issue Dec 29, 2024 · 3 comments

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@zhangfq-chemistry
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zhangfq-chemistry commented Dec 29, 2024 •
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Thanks!
@zhangfq-chemistry
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zhangfq-chemistry commented Jan 14, 2025 •
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How to determine the bond orders of a molecule after with xyz format? Thanks!

@weymutht
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Molassembler does not calculate any bond orders. Instead, those have to be supplied by a quantum mechanical calculation. However, Molassembler can also work with just the XYZ file, using the internuclear distances to determine the bonds.

@zhangfq-chemistry
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Thanks!

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@weymutht @zhangfq-chemistry