论文标题
基准为Biradicals中单线差距的半传染性CC（P; Q）方法
Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals
论文作者
论文摘要
最近，我们提出了一种半传播方法，用于收敛高级耦合群集（CC）能量学，例如在CC中获得的单打，双打和三倍（CCSDT）在CC计算中获得的能量学，其中确定性CC（$ p $; $ Q $）框架与Stochoxastic互动量化量carlo carlo Monte Monte Monte Monte Carlo [$ p $; $ Q $）[ E. Deustua，J。Shen和P. Piecuch，物理。莱特牧师。 119，223003（2017）]。 In this work, we investigate the ability of the semi-stochastic CC($P$;$Q$) methodology to recover the CCSDT energies of the lowest singlet and triplet states and the corresponding singlet-triplet gaps of biradical systems using methylene, ${\rm (HFH)}^{-}$, cyclobutadiene, cyclopentadienyl cation, and三甲基甲烷作为例子。
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC($P$;$Q$) framework is merged with the stochastic configuration interaction Quantum Monte Carlo propagations [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)]. In this work, we investigate the ability of the semi-stochastic CC($P$;$Q$) methodology to recover the CCSDT energies of the lowest singlet and triplet states and the corresponding singlet-triplet gaps of biradical systems using methylene, ${\rm (HFH)}^{-}$, cyclobutadiene, cyclopentadienyl cation, and trimethylenemethane as examples.
