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The potential energy curves for molecular ions up to 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 ions with any combination of core, inner valence, and outer valence holes. Finally, we provide the code used to generate these potential energy curves.

生成讲解博客的中文版本

生成AI智能校验的中文版本