具有重整化微扰三重组（R-ecCCSD（T））和密度矩阵重整化群的外修正CCSD和选择组态相互作用外源
Externally corrected CCSD with renormalized perturbative triples (R-ecCCSD(T)) and density matrix renormalization group and selected configuration interaction external sources
摘要：
我们研究了重整化微扰三重态修正和外部修正耦合团簇单重态和双重态（ecCCSD）方法。我们采用密度矩阵重整化群（DMRG）和热浴CI（HCI）作为外部源，得到了ecCCSD方程.对H2O、N2和F2的势能面的精度进行了评估。我们发现，三重校正显着改善ecCCSD，我们没有看到任何不稳定的重整化三重相对于解离。我们将探讨如何平衡计算外部源振幅的成本与后续CC计算的准确性。在这种情况下，我们发现，非常近似的波函数（和它们的大振幅）作为一个有效的和准确的外部源。最后，我们通过一个著名的波函数诊断研究了使用外部校正方法和重整化三重组合的相关性可治疗的域的特征。
英文摘要：
We investigate the renormalized perturbative triples correction together with the externally corrected coupled-cluster singles and doubles (ecCCSD) method. We take the density matrix renormalization group (DMRG) and heatbath CI (HCI) as external sources for the ecCCSD equations. The accuracy is assessed for the potential energy surfaces of H2O, N2, and F2. We find that the triples correction significantly improves on ecCCSD and we do not see any instability of the renormalized triples with respect to dissociation. We explore how to balance the cost of computing the external source amplitudes with respect to the accuracy of the subsequent CC calculation. In this context, we find that very approximate wavefunctions (and their large amplitudes) serve as an efficient and accurate external source. Finally, we characterize the domain of correlation treatable using the externally corrected method and renormalized triples combination studied in this work via a well-known wavefunction diagnostic.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
