Deustua J Emiliano, Shen Jun, Piecuch Piotr
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA.
Phys Rev Lett. 2017 Dec 1;119(22):223003. doi: 10.1103/PhysRevLett.119.223003. Epub 2017 Nov 29.
We propose a new approach to the determination of accurate electronic energies that are equivalent to the results of high-level coupled-cluster (CC) calculations. The approach is based on merging the CC(P;Q) formalism, which corrects energies obtained with an arbitrary truncation in the cluster operator, with the stochastic configuration interaction and CC ideas. The advantages of the proposed methodology are illustrated by molecular examples, where the goal is to recover the energetics obtained in the CC calculations with a full treatment of singly, doubly, and triply excited clusters.
我们提出了一种确定精确电子能量的新方法，该能量等同于高级耦合簇（CC）计算的结果。该方法基于将CC(P;Q)形式主义与随机配置相互作用和CC思想相结合，CC(P;Q)形式主义用于校正簇算符中任意截断所获得的能量。通过分子实例说明了所提出方法的优点，其目标是在对单重、双重和三重激发簇进行全面处理的情况下，恢复CC计算中获得的能量学结果。
