It would be nice if we could directly support the basis set exchange. Right now support is a bit roundabout (via a specified file format) if I understand correctly. One would want to add the feature mapping that basis-set dictionary to gbasis and then make an example notebook explaining the feature. It seems this is using data_dir which is based on the molssi basis set exchange json schema.
It would be nice if we could directly support the basis set exchange. Right now support is a bit roundabout (via a specified file format) if I understand correctly. One would want to add the feature mapping that basis-set dictionary to
gbasisand then make an example notebook explaining the feature. It seems this is usingdata_dirwhich is based on the molssi basis set exchange json schema.