Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.
Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.
复制标题
线性响应耦合簇理论与溶剂响应的单值近似内的可极化连续介质模型。
DOI：
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发表时间：
2018
影响因子：
4.4
通讯作者：
M. Caricato
中科院分区：
文献类型：
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作者：
M. Caricato
本文报道了耦合团簇（CC）的线性响应函数的理论和实现方法，该方法采用单激发和双激发方法结合溶剂化的极化连续模型，其中相关溶剂响应用能量和单密度微扰理论（PTES）近似。单点名称是从只保留CC单点激励振幅对相关密度的贡献而得来的。我们比较的PTES工作方程与全密度（PTED）方法。然后，我们测试的PTES计划的评价激发能和过渡偶极子的溶剂化分子，以及各向同性极化率和比旋光度。我们的研究结果表明，PTED和PTES计划之间的差异可以忽略不计，而后者提供了一个显着降低计算成本。该方案是通用的，可以应用于任何溶剂化模型，包括相互溶质-溶剂极化，包括明确的模型。因此，PTES方案是一个有竞争力的方法来计算溶剂化系统的响应特性，使用CC方法。
We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.
影响因子：
2.9
作者：
Ghosh, Debashree;Isayev, Olexandr;Slipchenko, Lyudmila V.;Krylov, Anna I.
通讯作者：
Krylov, Anna I.