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We report the general implementation of the relativistic equation-of-motioncoupled-cluster method to calculate double ionization spectra (DI-EOMCC) ofatomic and molecular systems. As a first application, this method is employedto calculate the principal valence double ionization potential values of He andalkaline earth metal (Be, Mg, Ca, Sr and Ba) atoms. Our results are comparedwith the results available from the national institute of standards andtechnology (NIST) database and other ab initio calculations. We have achievedan accuracy of ~ 0.1%, which is an improvement over the first principlesT-matrix calculations [J. Chem. Phys. 123, 144112 (2005)]. We also presentresults using the second-order many-body perturbation theory and the random-phase approximation in the equation-of-motion framework and these results arecompared with the DI-EOMCC results.

Relativistic equation-of-motion coupled-cluster method for the double ionization potentials of the closed-shell atoms