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对比QTP函数与小型有机分子EA的合集群方法的比较

Abigail Pavlicek1, Zachary W Windom1, Ajith Perera1

  • 1Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

The Journal of chemical physics
|January 5, 2024
PubMed
概括

新量子转移过程 (QTP) 密度函数理论 (DFT) 函数在预测电子亲和度和LUMO能量方面表现出高精度,与先进的合集群方法密切匹配.

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