Our Team in Delaware has published a paper on the “Role of triple excitations in calculating different properties of Ba+” for arxiv and Physical Review A.

We carried out calculations of the energies, hyperfine structure constants and electric-dipole transiton amplitudes for the low-lying states of Ba+ in the framework of the relativistic linearized coupled-cluster single double (LCCSD) and coupled-cluster single double (valence) triple (CCSDvT) methods. Taking into account that an iterative inclusion of the valence triples into consideration is a complicated and computationally demanding process we study the effects of computational restriction on the final results. We also present a detailed study of various corrections to all calculated properties and use our results to formulate several broad rules that can be used in future calculations of the elements where experimental data are scarce and correct theoretical predictions are highly important.

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