高精度激发能的探索：计算的观点
The Quest For Highly Accurate Excitation Energies: A Computational Perspective
摘要：
我们提供了一个概述的连续步骤，使得有可能获得越来越准确的激发能与计算化学工具，最终导致化学准确的垂直跃迁能量的小和中等大小的分子。首先，我们描述的演变\textit{ab initio}方法用于定义基准值，最初Roos的CASPT 2方法，然后在著名的Thiel集的CC3方法，以及最近的复苏选定的配置相互作用的方法。后一种方法已经能够提供一致的，为单和双激发，高精度的激发能的小分子，以及中等大小的分子与紧凑的基组。其次，我们描述了如何这些高层次的方法和创建有代表性的基准集的激发能，允许公平和准确地评估的性能计算轻的方法。最后，我们讨论了该领域未来的理论和技术发展。
英文摘要：
We provide an overview of the successive steps that made possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chemically accurate vertical transition energies for small- and medium-size molecules. First, we describe the evolution of \textit{ab initio} methods employed to define benchmark values, with originally Roos' CASPT2 method, then the CC3 method as in the renowned Thiel set, and more recently the resurgence of selected configuration interaction methods. The latter method has been able to deliver consistently, for both single and double excitations, highly accurate excitation energies for small molecules, as well as medium-size molecules with compact basis sets. Second, we describe how these high-level methods and the creation of representative benchmark sets of excitation energies have allowed to assess fairly and accurately the performance of computationally lighter methods. We conclude by discussing the future theoretical and technological developments in the field.
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