High dimensional neural network potentials: software development and application to nitrogen centered radicals

Abstract

In this part we try to study different DFT functionals and comparing with some reference data for some selected molecules. For that purpose, we are describing DFT, and different forms that exist of this theory and everything needed for the calculation. Then, the hardest task of this part was to build scripts that allow to automatize the whole process, and building a clever and relational database to store all relevant information. Finally, some calculations were performed using those scripts and where we compare several DFT functionals with published information.