QUESTDB：电子结构团体的高精度激发能数据库
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
摘要：
我们描述了我们过去几年的努力，以创建一个大的500多个高精度的垂直激发能的各种性质（$π\to π^*$，$n \to π^*$，双激发，里德伯，单重态，二重态，三重态等）在小型和中型分子。这些值已获得使用增量策略，其中包括在结合高阶耦合集群和选定的配置相互作用的计算，使用越来越大的扩散基组，以达到高精度。垂直激励的所谓QUEST数据库的一个关键方面是它不依赖于任何实验值，避免了与实验固有相关的潜在偏差，并促进了理论交叉比较。遵循该复合协议，我们已经能够为这些转变中的每一个产生具有aug-cc-pVTZ基组的理论最佳估计（TBE），以及基组校正的TBE（即，在完全的基础上设置限制）对于其中一些。TBE/aug-cc-pVTZ已用于对大量（低阶）波函数方法进行基准测试，例如CIS（D）、ADC（2）、CC 2、STEOM-CCSD、CCSD、CCSDR（3）、CCSDT-3、ADC（3）、CC 3、NEVPT 2和其他方法（包括自旋缩放变体）。为了收集QUEST项目期间产生的大量数据，我们创建了一个网站[https：//lcpq.github.io/QUESTDB_website]，在那里人们可以很容易地测试和比较给定方法的准确性与各种变量，如分子大小或其家族，激发态的性质，基组的类型等。我们希望目前的审查将提供一个有用的总结我们的努力，到目前为止，并促进新的发展激发态方法。
英文摘要：
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($π\to π^*$, $n \to π^*$, double excitation, Rydberg, singlet, doublet, triplet, etc) in small- and medium-sized molecules. These values have been obtained using an incremental strategy which consists in combining high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspect of the so-called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimate (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and others (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website [https://lcpq.github.io/QUESTDB_website] where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, etc. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods.
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