Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model
Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model
复制标题
可极化连续介质模型中描述的溶剂化系统的多参考微扰构型相互作用方法
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
Chiara Cappelli
中科院分区：
文献类型：
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作者：
B. Mennucci;A. Toniolo;Chiara Cappelli
我们提出了一种方法，包括溶剂的可极化连续模型内描述的CIPSI多参考微扰算法的影响。在我们已经制定和实施的方法中，溶剂相互作用被明确地包括在配置相互作用方案和以下微扰校正，通过适当的运营商。这些算子的非线性性质导致了一个迭代过程，其中溶质和溶剂可以相互平衡。考虑了甲酰胺电子激发光谱的应用。在这些情况下，由于溶剂的不完全静电响应（非平衡模型）以及溶质和溶剂之间的排斥相互作用的影响已被包括在量子力学的描述。
We present a method to include solvent effects described within the polarizable continuum model into the CIPSI multireference perturbation algorithm. In the methodology we have formulated and implemented, solvent interactions are explicitly included in the configuration interaction scheme and in the following perturbative corrections, through proper operators. The nonlinear character induced by such operators leads to an iterative procedure in which solute and solvent can mutually equilibrate. Applications to the electronic excitation spectrum of formamide are considered. In these cases, effects due to an incomplete electrostatic response of the solvent (nonequilibrium model) as well as repulsion interactions between solute and solvent have been included in the quantum mechanical description.