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Heavy polar diatomic molecules are currently among the most promising probesof fundamental physics. Constraining the electric dipole moment of the electron(eEDM), in order to explore physics beyond the Standard Model, requires asynergy of molecular experiment and theory. Recent advances in experiment inthis field have motivated us to implement a finite field coupled clusterapproach (FFCC). This work has distinct advantages over the theoretical methodsthat we had used earlier in the analysis of eEDM searches. We used therelativistic FFCC to calculate molecular properties of interest to eEDMexperiments, that is, the effective electric field (Eeff), and the permanentelectric dipole moment (PDM). We theoretically determine these quantities forthe alkaline earth monofluorides (AEMs), the mercury monohalides (HgX), andPbF. The latter two systems, as well as BaF from the AEMs, are of interest toeEDM searches. We also report the calculations of the properties using arelativistic coupled cluster approach with single, double, and partial triples'excitations, which is considered to be the gold standard of electronicstructure calculations. We also present a detailed error estimate, includingerrors that stem from the choice of basis sets, and higher order correlationeffects.

Application of the Finite Field Coupled Cluster Method to Calculate Molecular Properties Relevant to Electron Electric Dipole Moment Searches