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

被引：1

作者：

Fuglsbjerg, Juliane H. ^{[1
]}

Nagy, Daniel ^{[1
]}

Jensen, Hans Jorgen Aa. ^{[2
]}

Sauer, Stephan P. A. ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Chem, Copenhagen, Denmark

[2] Univ Southern Denmark, Dept Phys Chem & Pharm, Odense, Denmark

来源：

JOURNAL OF CHEMICAL PHYSICS | 2024年 / 160卷 / 20期

关键词：

ELECTRONICALLY EXCITED-STATES; COUPLED-CLUSTER; ARTIFICIAL PHOTOSYNTHESIS; MOUNTAINEERING STRATEGY; BASIS-SETS; AB-INITIO; BENCHMARKS; APPROXIMATION; ABSORPTION; CCSDR(3);

D O I：

10.1063/5.0197228

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：18

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