The parameters file for dftd3 has three-body scaling all defaulting to s9=0.0 or off, https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml#L5-L9 , and that's what gets returned from a get_all_damping_params call. But the docs and interface file show the three-body as s9=1.0 or on, https://github.com/dftd3/simple-dftd3/blob/main/python/dftd3/qcschema.py#L50 , and on is what gets computed in a qcschema run without param_tweaks being specified.
Is this an inconsistency, or am I missing something? In switching over psi4, I was prepared for three-body on, then pleasantly surprised (for consistency's sake with "classic" executable dftd3) to find it off, and now uncertain. I can make it work psi4-side either way, but I thought I'd check in for guidance. Thanks!
The parameters file for dftd3 has three-body scaling all defaulting to s9=0.0 or
off, https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml#L5-L9 , and that's what gets returned from aget_all_damping_paramscall. But the docs and interface file show the three-body as s9=1.0 oron, https://github.com/dftd3/simple-dftd3/blob/main/python/dftd3/qcschema.py#L50 , andonis what gets computed in a qcschema run withoutparam_tweaksbeing specified.Is this an inconsistency, or am I missing something? In switching over psi4, I was prepared for three-body
on, then pleasantly surprised (for consistency's sake with "classic" executable dftd3) to find itoff, and now uncertain. I can make it work psi4-side either way, but I thought I'd check in for guidance. Thanks!