Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
J Chem Phys. 2019 Mar 21;150(11):111101. doi: 10.1063/1.5090346.
The recently proposed idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J. E. Deustua et al., Phys. Rev. Lett. 119, 223003 (2017)] is extended to excited electronic states via the equation-of-motion (EOM) CC methodology. The advantages of the new approach are illustrated by calculations aimed at recovering the ground- and excited-state energies of the CH molecule at the equilibrium and stretched geometries resulting from the EOMCC calculations with a full treatment of singles, doubles, and triples.
最近提出的通过随机配置相互作用量子蒙特卡罗传播来识别基态耦合簇（CC）计算中最重要的高于双激发行列式的想法[J. E. Deustua 等人，Phys. Rev. Lett. 119, 223003 (2017)]，通过运动方程（EOM）CC 方法扩展到激发电子态。新方法的优点通过旨在恢复 CH 分子的基态和激发态能量的计算得到说明，这些计算是通过对单、双和三的全处理，从 EOMCC 计算得出平衡和拉伸几何形状的结果。
