Symmetric neighbours with solvents #1462
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bhourahine
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awvwgk
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May 18, 2024
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@awvwgk Do you have any suggestions for checking numerical correctness? About all I can think is to test the GFN models against the xTB implementation, or to try and match literature results from other solvent implementations for DFTB2. |
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We can compute the same solvation models with xtb to check for the values of the surface integration |
Use the symmetric neighbour list for the solvent models (as that part of the code internally assumes symmetric neighbours, not the default single triangle, leading to the energy being atomic order dependent). Note, results now seem invariant to permutation of atom order, but are untested whether the results are physically correct.
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vanderhe
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Use the symmetric neighbour list for the solvent models (as that part of the code internally is inconsistent with the default single triangle of the neighbours, leading to the energy being atom order dependent).
Note, results now seem invariant to permutation of atom order, but are untested whether the results are physically correct.
Closes #1069