Density functional approximations for charge transfer excitations with intermediate spatial overlap
Literature Information
Jingjing Zheng, Donald G. Truhlar
Density functional theory is now the method of choice for calculating the electronic structure of complex systems, and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange–correlation energy. In the present paper we consider TDDFT calculations of electronic excitation energies and oscillator strengths. We show that the M06-2X and M08-HX density functionals perform as well as and better than the range-separated CAM-B3LYP functional for charge transfer excitations with intermediate spatial overlap but have better performance for bond energies, noncovalent interactions, and chemical reaction barrier heights for representative systems; we conclude that M06-2X and M08-HX should be preferred for studies requiring the exploration of potential energy surfaces as well as electronic excitation energies, provided that those excitations with the longest-range charge transfer are excluded.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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