While the Diatomics-In-Molecules approach has historically been applied in a semi-empirical fashion, its use has been theoretically proposed for exact ab initio calculations. To this end, we demonstrate the feasibility and validity of the exact nature of the approach using a "minimum working example", the H<sub>3</sub><sup>2+</sup> molecular dication. To assess basis set convergence, a metric is proposed which will be based on a post-calculation analysis of resultant state vectors.

Validation and metric of convergence for exact diatomic-in-molecules (DIM) calculations

256th National Meeting (2018)

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