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 ${\mathrm{BaOCH}}_3$, ${\mathrm{YbOCH}}_3$, and ${\mathrm{RaOCH}}_3$ 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 ${\mathrm{LrOH}}^{+}$, exhibit particularly large $|{\mathcal{E}}_{\text{eff}}|$ values of around 200 GV/cm.

中文翻译：

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基于解析相对论耦合簇梯度理论的时间反演对称违反灵敏度参数计算

我们开发了一种基于解析梯度的方法，用于有效电场的相对论耦合簇计算 ${\mathcal{乙}}_{\text{效果}}$与之前的技术水平相比，具有更高的效率和鲁棒性。计算此时间反转对称性违反灵敏度参数的增强能力能够有效筛选用于电子电偶极矩 (eEDM) 搜索的候选分子。例如，$|{\mathcal{乙}}_{\text{效果}}|$ 金属甲醇盐的值，包括 ${\mathrm{包OCH}}_3$, ${\mathrm{YbOCH}}_3$， 和 ${\mathrm{氧化铬}}_3$显示与相应的氟化物和氢氧化物一样大，这支持了最近使用这些对称顶部分子来提高 eEDM 测量灵敏度的提议。计算结果还表明，含有晚期锕系元素、NoF、NoOH、LrO 和${\mathrm{氢氧化物}}^{+}$, 展品特别大 $|{\mathcal{乙}}_{\text{效果}}|$ 值约为 200 GV/cm。