论文标题
Fock空间耦合簇方法和不确定性估计的基准测试：BAF激发态下的磁性超精细相互作用
Benchmarking of the Fock space coupled cluster method and uncertainty estimation: Magnetic hyperfine interaction in the excited state of BaF
论文作者
论文摘要
我们提出了对相对论多引用空间耦合簇（FSCC）方法的性能的研究，以预测分子超细结构（HFS）常数，包括一项彻底的计算研究，以估算相关的不确定性。特别是，我们考虑了BAF的$^{19} $ f hfs常数。由于较大的基集依赖性，发现激发状态结果的不确定性（16-85％）明显大于基态常数（$ \ sim $ 2％）的不确定性。比较了从头算值与最近的实验结果进行了比较，并发现了理论不确定性内的良好总体一致性。这项工作证明了FSCC方法的预测能力以及已建立的不确定性估计值的可靠性，如果无法将计算出的属性直接与实验进行比较，这可能至关重要。
We present an investigation of the performance of the relativistic multi-reference Fock-space coupled cluster (FSCC) method for predicting molecular hyperfine structure (HFS) constants, including a thorough computational study to estimate the associated uncertainties. In particular, we considered the $^{19}$F HFS constant in the ground and excited states of BaF. Due to a larger basis set dependence, the uncertainties on the excited state results (16-85%) were found to be significantly larger than those on the ground state constants ($\sim$2%). The ab initio values were compared to the recent experimental results, and good overall agreement within the theoretical uncertainties was found. This work demonstrates the predictive power of the FSCC method and the reliability of the established uncertainty estimates, which can be crucial in cases where the calculated property cannot be directly compared to experiment.
