FENNIX model is implemented for use with torsion OPT and SP calculations. Use keywords in poltype.ini file to enable
toroptmethod=FENNIX
torspmethod=FENNIX
Other combinations such as xtb+FENNIX, FENNIX+wB97X-D etc are also possible. Pre-trained NN models are located at fennixmodeldir and users can switch the model by using keyword fennixmodelname. Currently this can be set to the followings:
FENNIX model is implemented for use with torsion OPT and SP calculations. Use keywords in poltype.ini file to enable
Other combinations such as xtb+FENNIX, FENNIX+wB97X-D etc are also possible. Pre-trained NN models are located at
fennixmodeldir
and users can switch the model by using keywordfennixmodelname
. Currently this can be set to the followings: