Coupled cluster theory with the polarizable continuum model of solvation
Coupled cluster theory with the polarizable continuum model of solvation
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DOI：
10.1002/qua.25710
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发表时间：
2019-01-05
影响因子：
2.2
通讯作者：
Caricato, Marco
中科院分区：
文献类型：
--
作者：
Caricato, Marco
环境可能会显著影响分子特性。因此，它是可取的，以明确说明这些影响的波函数及其衍生物，特别是当后者进行评估与准确的方法，如那些属于耦合集群（CC）理论。在本教程中，我们将讨论如何将联合收割机CC方法与溶剂化的极化连续模型（PCM）相结合。我们描述了有用的近似，包括溶剂响应的相关性和激发态方程，同时保持计算成本可比的真空计算。虽然适用于PCM，在这篇评论中提出的理论框架是通用的，可以与任何极化嵌入模型。代表性的应用CC-PCM方法的溶剂化分子的基态和激发态的性质，并与实验的比较，以及完整和近似的计划进行了讨论。
The environment may significantly affect molecular properties. Thus, it is desirable to account explicitly for these effects on the wave function and its derivatives, especially when the latter are evaluated with accurate methods, such as those belonging to coupled cluster (CC) theory. In this tutorial review, we discuss how to combine CC methods with the polarizable continuum model of solvation (PCM). We describe useful approximations that include the solvent response to the correlation and excited state equations while maintaining the computational cost comparable to in vacuo calculations. Although applied to PCM, the theoretical framework presented in this review is general and can be used with any polarizable embedding model. Representative applications of the CC-PCM method to ground and excited state properties of solvated molecules are presented, and comparisons with experiment, and between the full and approximate schemes are discussed.