Skip to content

default for s9 in dftd3 #27

@loriab

Description

@loriab

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!

Metadata

Metadata

Assignees

No one assigned

    Labels

    bugSomething isn't working

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions