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The article deals with the extension of the relativistic double-ionizationequation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys.Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)Hamiltonian with four-component spinors is considered to take care of therelativistic effects. The implemented method is employed to compute a fewlow-lying doubly ionized states of noble gas atoms (Ar, Kr, Xe, and Rn) and Cl2 , Br 2 , HBr, and HI. Additionally, we presented results with twointermediate schemes in the four-component relativistic DI-EOMCC framework tounderstand the role of electron correlation. The computed double ionizationspectra for the atomic systems are compared with the values from thenon-relativistic DI-EOMCC method with spin-orbit coupling (SOC) [Z. Wang et al.J. Chem. Phys. 142, 144109 (2015)] and the values from the National Instituteof Science and Technology (NIST) database. Our atomic results are found to bein good agreement with the NIST values. Further, the obtained results for themolecular systems agree well with the available experimental values.

Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states