Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory

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We assess the performance of the Van Voorhis–Scuseria exchange–correlation functional (VSXC), a kinetic-energy-density-dependent exchange–correlation functional recently developed in our group, for calculating vertical excitation energies using time-dependent density functional theory in a benchmark set of molecules. Overall, VSXC performs very well, with accuracy similar to that of hybrid functionals such as the hybrid Perdew–Burke–Ernzerhof functional and Becke's three parameter hybrid method with the Lee, Yang, and Parr correlation functional, which contain a portion of Hartree–Fock exchange.

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Received: 29 December 1999 / Accepted: 5 June 2000 / Published online: 11 September 2000

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Jaramillo, J., Scuseria, G. Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory. Theor Chem Acc 105, 62–67 (2000). https://doi.org/10.1007/s002140000186

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  • Key words: Density functional theory – Kinetic-energy-density-dependent functional – Time-dependent density functional theory – Excitation energy