Bensberg Moritz, Neugebauer Johannes
Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster Corrensstraße 36, 48149 Münster, Germany.
Phys Chem Chem Phys. 2020 Nov 25;22(45):26093-26103. doi: 10.1039/d0cp05188h.
Transition metal species are commonly discussed by considering the metal atom embedded in a ligand environment. This apparently makes them interesting targets for modern embedding strategies based on Kohn-Sham density functional theory (DFT), which aim at modelling accurate predictions for large systems by combining different quantum chemical methods. In this perspective, we will focus on subsystem density functional theory and projection-based embedding. We review the developments in the field for transition metal species, demonstrate benefits, drawbacks and analyse error sources of the different strategies using the example of chromium hexacarbonyle, before giving a perspective where the field is currently heading.
过渡金属物种通常是通过考虑嵌入配体环境中的金属原子来进行讨论的。这显然使它们成为基于Kohn-Sham密度泛函理论（DFT）的现代嵌入策略的有趣目标，这些策略旨在通过结合不同的量子化学方法对大型系统进行精确预测建模。从这个角度来看，我们将专注于子系统密度泛函理论和基于投影的嵌入。我们回顾了过渡金属物种领域的发展，以六羰基铬为例展示了不同策略的优点、缺点并分析了误差来源，然后给出了该领域当前的发展方向。
