论文标题
CIPSI在苯基层电子能量上的性能
The performance of CIPSI on the ground state electronic energy of benzene
论文作者
论文摘要
继Eriksen等人最近的工作之后。 [Arxiv：2008.02678]，我们在CC-PVDZ基础中使用扰动性选择}（CIPSI）方法报告了\ textIt {配置相互作用的性能。遵循我们通常的协议，我们获得了$ -863.4 $ m $ e_h $的相关能量，这与Eriksen等人提出的理论估计值为$ -863 $ -863 $ M $ E_H $。使用广泛的高度精确的新电子结构方法。
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis. Following our usual protocol, we obtain a correlation energy of $-863.4$ m$E_h$ which agrees with the theoretical estimate of $-863$ m$E_h$ proposed by Eriksen et al. using an extensive array of highly-accurate new electronic structure methods.
