Potential energy curves of molecular nitrogen up to N

Abstract

The potential energy curves for molecular ions up to N are calculated in an ab initio manner using the multi configurational self-consistent field method. Specifically, we implement in an automatic way a previously used double loop optimisation scheme within the multi configurational self-consisted field method. We obtain the potential energy curves up to N ions with any combination of core, inner valence, and outer valence holes. Finally, we provide the code used to generate these potential energy curves.