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Aniket Mandal1, John M Herbert1
1Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.
全球密度依赖 (GDD) 调整为时间依赖密度函数理论 (TD-DFT) 中的范围分离混合函数提供了对电离能 (IE) 调整的高效,自动化的替代方案. 这种方法对于电荷转移激发产生类似的结果,并且适用于大型系统.
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