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Invalid characters during H2 optimization. #850

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Rintontin opened this issue Aug 18, 2023 · 0 comments · May be fixed by #1168

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Rintontin commented Aug 18, 2023

Hi
I have only seen this bug during the optimization of Hydrogen molecule, in which some invalid characters appear at test.out file.

To Reproduce
xtb test.xyz --verbose --opt > test.out

I have attached all files, input and output.
test-H2.zip

Regards...

Rintontin added the unconfirmed label

foxtran linked a pull request

that will close this issue

Fix exit condition in calc_distances #1168

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