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Add Oniom calculator #573

Merged
merged 1 commit into from
Feb 8, 2022
Merged

Add Oniom calculator #573

merged 1 commit into from
Feb 8, 2022

Commits on Feb 8, 2022

  1. Add Oniom calculator 

    - inner regions are evaluated with DFT (via Orca/Turbomole) or xTB
- outer regions can use GFN1/2-xTB or GFN-FF
- support for automatic cutting of bonds
    @Albkat @awvwgk
    Albkat authored and awvwgk committed Feb 8, 2022
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