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

Research paper by Juanita Jaramillo, Gustavo E. Scuseria

Indexed on: 01 Nov '00Published on: 01 Nov '00Published in: Theoretical Chemistry Accounts



Abstract

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.