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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
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New D3(BJ) parametrizations #91

Closed foxtran closed 3 weeks ago

foxtran commented 3 weeks ago

Closes #86 Closes #87

The values are taken from: 1) https://www.rsc.org/suppdata/c7/cp/c7cp04913g/c7cp04913g1.pdf (PW91) 2) https://doi.org/10.1039/C6CP00688D (dRPA75) 3) https://pubs.acs.org/doi/10.1021/acs.jpca.1c01295 (SCS-dRPA75, optSCS-dRPA75, and DSD-...)

codecov[bot] commented 3 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 50.48%. Comparing base (3a50cbd) to head (26723d8). Report is 20 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #91 +/- ## ========================================== + Coverage 48.63% 50.48% +1.85% ========================================== Files 34 24 -10 Lines 3707 2460 -1247 Branches 1518 987 -531 ========================================== - Hits 1803 1242 -561 + Misses 1207 877 -330 + Partials 697 341 -356 ```

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awvwgk commented 3 weeks ago

Can you add those in assets/parameters.toml as well and include the DOIs there for reference?