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The open-shell reference relativistic equation-of-motion coupled-clustermethod within its four-component description is successfully implemented withthe consideration of single- and double- excitation approximation. The one-bodyand two-body matrix elements required for the correlation calculation aregenerated using Dirac-Coulomb Hamiltonian. As a first attempt, the implementedmethod is employed to calculate a few of the low-lying ionized states of heavyatomic (Ag, Cs, Au, Fr, Lr) and valence ionization potential of molecular (HgH,PbF) systems, where the effect of relativity does really matter to obtainhighly accurate results. Not only the relativistic effect, but also the effectof electron correlation is crucial in these heavy atomic and molecular systems.To justify the fact, we have taken two further approximations in thefour-component relativistic equation-of-motion framework to quantify how theeffect of electron correlation plays a role in the calculated values atdifferent level of the approximation. All these calculated results are comparedwith the available experimental data as well as with other theoreticallycalculated values to judge the extent of accuracy obtained in our calculations.A nice agreement is achieved for all the considered systems which validates theperformance of the open-shell reference relativistic equation-of-motioncoupled-cluster method.

Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction