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XTB gaussian workaround doesn't work with some versions of XTB #91

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xiaoruiDong opened this issue Mar 28, 2024 · 1 comment
Open

XTB gaussian workaround doesn't work with some versions of XTB #91

xiaoruiDong opened this issue Mar 28, 2024 · 1 comment
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@xiaoruiDong
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xiaoruiDong commented Mar 28, 2024 •
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See grimme-lab/xtb#773. The fix (added in 2023) is merged but mctc-lib haven't had a new release since Aug 22. This makes newer xtb doesn't support Ein.

XTB version should be <= 6.4.1.
Tested but not working 6.5.0, 6.5.1, 6.6.0, 6.7.0
@xiaoruiDong
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Currently with conda-forge, you cannot install xtb-python with xtb <= 6.4.1 on python >= 3.10. Should install xtb-python with pip, pip install xtb=22.1

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