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The relativistic coupled-cluster (RCC) theory has been applied recently to anumber of heavy molecules to determine their properties very accurately. Sinceit demands large computational resources, the method is often approximated tosingles and doubles excitations (RCCSD method). The effective electric fields(${\cal E}_{eff}$) and molecular permanent electric dipole moments (PDMs) ofSrF, BaF and mercury monohalides (HgX with X = F, Cl, Br, and I) molecules areof immense interest for probing fundamental physics. In our earliercalculations of ${\cal E}_{eff}$ and PDMs for the above molecules, we hadneglected the non-linear terms in the property evaluation expression of theRCCSD method. In this work, we demonstrate the roles of these terms indetermining above quantities and their computational time scalability withnumber of processors of a computer. We also compare our results with previouscalculations that employed variants of RCC theory as well as other many-bodymethods, and available experimental values.

Significance of non-linear terms in the relativistic coupled-cluster theory in the determination of molecular properties