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Updated: Sep 17, 2025

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对中型分子的垂直激发能量的基准计算使用单元合集群基于极化传播器理论

Huan Yu1, Yu Zhang1, Junzi Liu1

  • 1School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.

The journal of physical chemistry. A
|July 2, 2025
PubMed
概括

这项研究对基于单元合集群 (UCC) 的极化传播理论 (PPT) 进行了基准测试,用于计算激发状态. 二次式UCCSD (qUCCSD) 方法显示了比UCC3更好的准确性,为量子化学提供了一个有前途的方向.

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