A project that started more than 10 years ago is now complete. I took Stephan Sauer’s course on Molecular Electromagnetic Properties which is online and we had to do a student project as part of the exam. I passed the course but did not finish the project. Until now.

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In this recent contribution, we add optimized basis sets for calculation of particularly spin-spin coupling constants for the p-block fourth row elements Ga, Ge, As, Se and Br.

We show in the paper what functions are necessary to obtain converged behavior (a lot of s-functions and f-functions) for the uncontracted basis set. This fits well with what was observed for other elements in the fourth row. We then perform a re-contraction without loosing too much accuracy in the results. We observe that particularly Br has a somewhat slow convergence with respect to the contraction level compared to the other elements, but overall we see very good accuracy across all elements (less than 0.5 %) when using the contracted basis set over the uncontracted one.

With this addition, the aug-cc-pVTZ-J basis set is available for most fourth row elements. The basis set will be available soon^(TM) on the basis set exchange.