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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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Parameters for B97-3c #24

Closed hebrewsnabla closed 2 years ago

hebrewsnabla commented 2 years ago

I'm trying to implement B97-3c (https://aip.scitation.org/doi/10.1063/1.5012601) in PySCF with help of this lib. But it seems B97-3c is not in parameters.toml. Could it be added?

awvwgk commented 2 years ago

Feel free to open a PR. There is an internal database in https://github.com/dftd3/simple-dftd3/blob/main/src/dftd3/param.f90 and an external one in https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml, where parameters can be added.

hebrewsnabla commented 2 years ago

Feel free to open a PR. There is an internal database in https://github.com/dftd3/simple-dftd3/blob/main/src/dftd3/param.f90 and an external one in https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml, where parameters can be added.

Should I update both of them?