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We report in this paper an implementation of 4-component relativisticHamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles(EOM-CCSD) theory for the calculation of ionization potential (IP), electronaffinity (EA) and excitation energy (EE). In this work we utilize previouslydeveloped double group symmetry-based generalized tensor contraction scheme,and also extend it in order to carry out tensor contractions involvingnon-totally symmetric and odd-ranked tensors. Several approximated spin-freeand two-component Hamiltonians can also be accessed in this implementation. Wehave applied this method to the halogen monoxide (XO, X= Cl, Br, I, At, Ts)species, in order to assess the quality of a few other recent EOMCCimplementations, where spin-orbit coupling contribution has been approximatedin different degree. Besides, we also have studied various excited states ofCH$_2$IBr, CH$_2$I$_2$ and I$_2^-$(as well as single electron attachment anddetachment electronic states of the same species) where comparison has beenmade with a closely related multi-reference coupled-cluster method, namelyIntermediate Hamiltonian Fock Space Coupled-Cluster singles and doubles(IHFS-CCSD) theory.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Equation-of-Motion Coupled-Cluster Theory based on the 4-component  Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment,  attachment and electronically excited states