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Relativistic Coupled Cluster theory for excited states at a general excitation rank. Applications to diatomic molecules.

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Academic year: 2021

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Figure 1. On the left the negative energy continuum which leads to the radiative ca- ca-tastrophe illustrated in red, on the right the Dirac sea (in blue) with the creation of a electron-positron pair.
Table I. Summary table of quantum numbers and symbols used in atomic spectroscopy Symbols s 1/2 p 1/2 p 3/2 d 3/2 d 5/2 f 5/2 f 7/2 g 7/2 g 9/2 κ − 1 1 − 2 2 − 3 3 − 4 4 − 5 l 0 1 1 2 2 3 3 4 4 j = | κ | − 1 2 1/2 1/2 3/2 3/2 5/2 5/2 7/2 7/2 9/2 Parity ( −
Figure 3. Schematic illustration of the accuracy and the cost of a calculation depending on the Hamiltonian, the basis quality and the correlated method.
Figure 4. Structure of the General Active Spaces, on the left the three main spaces and their possible divisions
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