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A local similarity transformed equation of motion approach for calculating excited states
International Journal of Quantum Chemistry ( IF 2.2 ) Pub Date : 2020-05-30 , DOI: 10.1002/qua.26327
Róbert Izsák 1
Affiliation  

The efficient and accurate calculation of excitation energies and properties for large molecular systems remains a challenge. In this perspective, local implementation of the similarity‐transformed equation of motion‐coupled cluster method will be briefly outlined, and its current uses and future potentials will be shortly summarized. The available calculations using this new method suggest that it can be applied to a variety of large systems, for which it delivers accurate results.

中文翻译:

用于计算激发态的局部相似变换运动方程法

对于大分子系统,如何有效,准确地计算激发能和性质仍然是一个挑战。从这个角度出发,将简要概述运动耦合聚类方法的相似性转换方程的局部实现,并简要概述其当前用途和未来潜力。使用这种新方法的可用计算表明,该方法可以应用于各种大型系统,因此可以提供准确的结果。
更新日期:2020-05-30
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