Journal article

omega B2PLYP and omega B2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies

Marcos Casanova-Paez, Michael B Dardis, Lars Goerigk

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | AMER CHEMICAL SOC | Published : 2019

Abstract

Double-hybrid density functionals are currently the most accurate density functionals for ground-state properties and electronic excitations. Nevertheless, the lack of a long-range correction scheme makes them unreliable when it comes to long-range excitations. For this reason, we propose the first two time-dependent double-hybrid functionals with correct asymptotic long-range behavior named ωB2PLYP and ωB2GPPLYP. Herein, we demonstrate their excellent performance and show that they are the most accurate and robust time-dependent density functional theory methods for electronic excitation energies. They provide a balanced description of local-valence, Rydberg, and charge-transfer states. The..

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University of Melbourne Researchers