diff --git a/torch_dftd/dftd3_xc_params.py b/torch_dftd/dftd3_xc_params.py index 00c806c..d0c04ec 100644 --- a/torch_dftd/dftd3_xc_params.py +++ b/torch_dftd/dftd3_xc_params.py @@ -122,6 +122,10 @@ def get_dftd3_default_params( rs6 = 0.5545 s18 = 2.2609 rs18 = 3.2297 + elif xc == "b97-3c": + rs6 = 0.3700 + s18 = 1.5000 + rs18 = 4.1000 elif xc == "pbe": rs6 = 0.4289 s18 = 0.7875