范围分离长程SOPPA短程密度泛函理论方法对垂直激发能的性能研究

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies.

作者信息

Fuglsbjerg Juliane H, Nagy Dániel, Jensen Hans Jørgen Aa, Sauer Stephan P A

机构信息

Department of Chemistry, University of Copenhagen, Copenhagen Ø, Denmark.

Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark.

出版信息

J Chem Phys. 2024 May 28;160(20). doi: 10.1063/5.0197228.

DOI:10.1063/5.0197228

PMID:38775243

Abstract

In this paper, benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarization propagator approximation (SOPPA) description with a short-range density functional theory 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.

摘要

本文给出了基于长程二阶极化传播子近似（SOPPA）描述与基于佩德韦-伯克-恩泽霍夫（PBE）泛函的短程密度泛函理论描述来计算垂直电子激发能的基准结果。研究了28个中等大小有机分子中132个单重态和71个三重态的激发能。结果表明，总体而言，当以耦合簇单双激发三激发（CC3）结果作为参考值时，SOPPA-srPBE的表现始终优于PBE，且对于单重态，SOPPA-srPBE的表现优于SOPPA，但对于三重态，其表现略逊于SOPPA。