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We have employed both Z-vector method and the expectation value approach in the relativistic coupled-cluster framework to calculate the scalar-pseudoscalar (S-PS) P, T -odd interaction constant (Ws) and the effective electric field (E eff ) experienced by the unpaired electron in the ground electronic state of RaF. Further, the magnetic hyperfine structure constants of 223 Ra in RaF and 223 Ra + are also calculated and compared with the experimental values wherever available to judge the extent of accuracy obtained in the employed methods. The outcome of our study reveals that the Z-vector method is superior than the expectation value approach in terms of accuracy obtained for the calculation of ground state property. The Z-vector calculation shows that RaF has a high E eff (52.5 GV/cm) and Ws (141.2 kHz) which makes it a potential candidate for the eEDM experiment.

The low-lying electronic states of ThF + , a possible candidate in the search for and  -violation, have been studied using high-level correlated relativistic ab initio multi-reference coupled-cluster and configuration interaction approaches. For the Δ 3 state component with Ω = 1 (electron electric dipole moment 'science state') we obtain an effective electric field of = E 35.2 eff − 1 ), challenging the state assignment from an earlier theoretical study on this species (Barker et al 2012 J. Chem. Phys. 136 104305).e 29 cm. This value is more than 16 times smaller than the most constraining upper bound from an atomic study [12]. Charged molecules offer an experimental advantage over neutral OPEN ACCESS RECEIVED