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outer region saturation #848

Merged
merged 1 commit into from
Aug 16, 2023
Merged

outer region saturation #848

merged 1 commit into from
Aug 16, 2023

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Albkat
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@Albkat Albkat commented Aug 16, 2023 •
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  1. instruction to saturate outer region during ONIOM calculation.
$oniom
   outer = bool

@Albkat
outer region saturation
b29bc2d 
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
@Albkat Albkat requested review from MtoLStoN and awvwgk August 16, 2023 12:21
@Albkat Albkat merged commit 3f25dfd into grimme-lab:main Aug 16, 2023
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@Albkat Albkat deleted the outer_region_saturation branch August 23, 2023 10:56
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
@Albkat @gorges97
outer region saturation (grimme-lab#848)
0f3259b 
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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@MtoLStoN MtoLStoN MtoLStoN approved these changes

@awvwgk awvwgk awvwgk approved these changes

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@Albkat @awvwgk @MtoLStoN