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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Shielding constants and chemical shifts in DFT: Influence of optimized effective potential and coulomb-attenuation
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Shielding constants and chemical shifts in DFT: Influence of optimized effective potential and coulomb-attenuation

机译：DFT中的屏蔽常数和化学位移：优化的有效电势和库仑衰减的影响

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摘要

The influence of the optimized effective potential (OEP) and Coulomb-attenuation on shielding constants and chemical shifts is investigated for three disparate categories of molecule: main group, hydrogen bonded, and transition metal systems. Expanding the OEP in the orbital basis leads to physically sensible exchange-correlation potentials; OEP generalized gradient approximation results provide some indication of the accuracy of the expansion. OEP uncoupled magnetic parameters from representative hybrid and Coulomb-attenuated functionals can be a dramatic improvement over conventional results; both categories yield similar accuracy. Additional flexibility is introduced by expanding the OEP in an extensive even-tempered basis set, but this leads to the well-known problem of unphysical, oscillatory potentials. Smooth potentials are recovered through the use of a smoothing norm, but deficiencies in the procedure are highlighted for transition metal complexes. The study reiterates the importance of the OEP procedure in magnetic response calculations using orbital-dependent functionals, together with the need for careful attention to ensure physically sensible potentials. It also illustrates the utility of Coulomb-attenuated functionals for computing short-range molecular properties.
机译：针对三种不同的分子类别，分别研究了最佳有效电位（OEP）和库仑衰减对屏蔽常数和化学位移的影响：主族，氢键和过渡金属系统。在轨道上扩展OEP会产生物理上有意义的交换相关电位; OEP广义梯度逼近结果为扩展的准确性提供了一些指示。具有代表性的杂化和库仑衰减的功能的OEP解耦磁参数可以比常规结果有显着改善。两种类别都产生相似的准确性。通过在广泛的均匀配置的基础上扩展OEP，可以引入额外的灵活性，但这会导致众所周知的非物理振荡电位问题。通过使用平滑规范可以恢复平滑电位，但是对于过渡金属络合物，该程序中的不足之处得到了强调。这项研究重申了OEP程序在使用依赖于轨道的功能的磁响应计算中的重要性，以及需要仔细注意以确保物理上可感知的电位的需求。它还说明了库仑衰减函数在计算短程分子特性方面的实用性。

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