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We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, $mathcal{E}_{text{eff}}$, with improved efficiency and robustness over the previous state of the art. The enhanced capability to calculate this time-reversal symmetry violation sensitivity parameter enables efficient screening of candidate molecules for the electron electric dipole moment (eEDM) search. As examples, the |$mathcal{E}_{text{eff}}$| values of metal methoxides including BaOCH$_3$, YbOCH$_3$, and RaOCH$_3$ are shown to be as large as those of the corresponding fluorides and hydroxides, which supports the recent proposal of using these symmetric-top molecules to improve the sensitivity of eEDM measurements. The computational results also show that molecules containing late actinide elements, NoF, NoOH, LrO, and LrOH$^+$, exhibit particularly large |$mathcal{E}_{text{eff}}$| values of around 200 GV/cm.
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to determine
Recent measurements in paramagnetic molecules improved the limit on the electron electric dipole moment (EDM) by an order of magnitude. Time-reversal (T) and parity (P) symmetry violation in molecules may also come from their nuclei. We point out tha
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} ^2D_{5/2}$, $3p^6 3d^{9} ^2D_{3/2}$, $3p^5 3d^{10} ^2P_{3/2}$ and $3p^5 3d^{10} ^2P_{1/2}$ atomic states of the Co-
We present high accuracy relativistic coupled cluster calculations of the P-odd interaction coefficient $W_A$ describing the nuclear anapole moment effect on the molecular electronic structure. The molecule under study, BaF, is considered a promising
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$) have been ana