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numerical issues with linear molecules #2

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hokru opened this issue May 9, 2019 · 0 comments
Open

numerical issues with linear molecules #2

hokru opened this issue May 9, 2019 · 0 comments
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@hokru
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hokru commented May 9, 2019

model hessian construction needs to be made aware of linear molecules. Results into incomplete input Hessian or even segmentation fault.
Current work around: use -hmodel 1 (unit hessian)
@hokru hokru added the bug label May 9, 2019
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