论文标题
基于冷冻天然旋转器的运动耦合群集方法的低成本四组分相对论方程：理论，实施和基准
A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, Implementation and Benchmark
论文作者
论文摘要
我们介绍了基于冷冻天然纺纱剂的电离状态的运动耦合簇方法的低成本四组分相对论方程的理论和实施。单个阈值（天然纺纱占占用率）可以控制计算出的电离势值的准确性。冷冻的天然纺纱器可以以系统控制的精度显着降低价和核心离子化能的计算成本。电离势值相对于天然旋转占用阈值的收敛性随着基础设置维度的增加而变慢。然而，使用10-5和10-6的天然纺纱阈值分别与价值和核心电离能的实验结果相吻合。
We present the theory and the implementation of a low-cost four-component relativistic equation of motion coupled cluster method for ionized states based on frozen natural spinors. A single threshold (natural spinor occupancy) can control the accuracy of the calculated ionization potential values. Frozen natural spinors can significantly reduce the computational cost for valence and core-ionization energies with systematically controllable accuracy. The convergence of the ionization potential values with respect to the natural spinor occupancy threshold becomes slower with the increase in basis set dimension. However, the use of a natural spinor threshold of 10-5 and 10-6 gives excellent agreement with experimental results for valence and core ionization energies, respectively.
