论文标题
将多级Hartree Fock和多级耦合簇与分子力学相结合：溶液中电子激发的研究
Combining Multilevel Hartree Fock and Multilevel Coupled Cluster with Molecular Mechanics: a Study of Electronic Excitations in Solutions
论文作者
论文摘要
我们研究了不同量子插入方法与第三分子力学层的偶联，该层可以极化或不可极化。特别是，讨论了用于多层次的方法家族的这种耦合，其中系统被分为活跃和不活跃的轨道空间。通过处理经典级别的远距离相互作用来降低所得三层方法的计算成本。开发的方法是根据水溶液中分子系统激发能计算的计算来测试的，对环境的原子描述至关重要，对于正确地再现特定的溶质溶剂相互作用，例如水合性键合，例如水合性键合。特别是，我们介绍了针对三个不同部分的丙烯醛，吡啶和二硝基苯胺获得的结果，表明当相关的物理化学相互作用包括在凝结相的建模中时，与实验数据几乎完美的一致性。
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of methods, in which the system is divided into an active and an inactive orbital spaces. The computational cost of the resulting three layers approaches is reduced by treating the long-range interactions at the classical level.The methods developed are tested against the calculation of the excitation energies of molecular systems in aqueous solution, for which an atomistic description of the environment is crucial to correctly reproduce the specific solute-solvent interactions, such as hydrogen bonding. In particular, we present the results obtained for three different moieties, acrolein, pyridine and para-nitroaniline, showing that an almost perfect agreement with experimental data can be achieved when the relevant physico-chemical interactions are included in the modeling of the condensed phase.
