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Implement dipole moment in GFN-FF #869

Merged
merged 9 commits into from
Sep 20, 2023
Merged

Implement dipole moment in GFN-FF #869

merged 9 commits into from
Sep 20, 2023

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Thomas3R
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The GFN-FF force field is now able to calculate dipole moments from EEQ charges and atom positions.

@Thomas3R Thomas3R merged commit 093096d into grimme-lab:main Sep 20, 2023
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Albkat
Albkat reviewed Sep 20, 2023
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@Albkat Albkat left a comment

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Do you plan to extend gfnff_property routine in the future? Otherwise, this seems redundant to me.

gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
@Thomas3R @gorges97
Implement dipole moment in GFN-FF (grimme-lab#869)
11f2a11 
* uses EEQ charges and atom positions

Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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@Albkat Albkat Albkat left review comments

@MtoLStoN MtoLStoN MtoLStoN approved these changes

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@Thomas3R @MtoLStoN @Albkat