范围分离的长程SOPPA短程密度泛函理论方法在垂直激发能计算中的性能
Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
AI总结：
本文基准测试了结合长程SOPPA与短程PBE泛函的SOPPA-srPBE方法在垂直激发能计算中的表现，发现其整体优于PBE，对单重态优于SOPPA，对三重态略逊于SOPPA。
摘要：
本文给出了使用长程二阶极化传播子近似（SOPPA）描述与基于Perdew-Burke-Ernzerhof（PBE）泛函的短程密度泛函理论（srDFT）描述相结合来计算垂直电子激发能的基准结果。研究对象包括28个中等大小有机分子中的132个单重态和71个三重态。结果表明，总体而言SOPPA-srPBE始终优于PBE；当以CC3结果作为参考值时，SOPPA-srPBE对单重态的表现优于SOPPA，但对三重态的表现略逊于SOPPA。
英文摘要：
In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (SOPPA) description with a short-range density functional theory (srDFT) description based on the Perdew-Burke-Ernzerhof (PBE) functional. The excitation energies are investigated for 132 singlet states and 71 triplet states across 28 medium sized organic molecules. The results show that overall SOPPA-srPBE always performs better than PBE, and that SOPPA-srPBE performs better than SOPPA for singlet states, but slightly worse than SOPPA for triplet states when CC3 results are the reference values.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
