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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation
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Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation

机译：经过半导体色散校正有效地改善了短距离密度功能动态相关性的多组件理论

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摘要

Multiconfigurational wave functions are known to describe the electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamic correlation originating from the many configurations involving excitations out of the restricted orbital space, the active space, must be considered. Standard procedures involve approximations that eventually limit the ultimate accuracy achievable (most prominently, multireference perturbation theory). At the same time, the computational cost increases dramatically due to the necessity to obtain higher-order reduced density matrices. It is this disproportion that leads us here to propose an MC-srDFT-D hybrid approach of semiclassical dispersion (D) corrections to cover long-range dynamic correlation in a multiconfigurational (MC) wave function theory, which includes short-range (sr) dynamic correlation by density functional theory (DFT) without double counting. We demonstrate that the reliability of this approach is very good (at negligible cost), especially when considering that standard second-order multireference perturbation theory usually overestimates dispersion interactions.
机译：已知多组件波函数来描述出生的对立海线表面的电子结构定性正确。然而，对于定量反应能量，必须考虑源自涉及受限轨道空间的许多配置的动态相关，必须考虑有效空间。标准程序涉及最终限制可实现的最终精度（最突出，多引导扰动理论）的近似值。同时，由于需要获得高阶减小密度矩阵，计算成本显着增加。这是这种歧视，导致我们在这里提出了一种MC-SRDFT-D混合方法的半思法分散（D）校正，以覆盖多种文件（MC）波函数理论中的远程动态相关，包括短程（SR）密度函数理论（DFT）的动态相关性而不进行双重计数。我们表明这种方法的可靠性非常好（成本可忽略不计），特别是在考虑标准二阶多引导扰动理论时通常高估分散相互作用。

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