Article ID Journal Published Year Pages File Type
5374655 Chemical Physics 2011 8 Pages PDF
Abstract
► We assess the Localized Hartree-Fock with exchange-only kernel (LHFX) approach, which is free from the Self-Interaction-Error (SIE) and from empirical parameters, for a large database of singlet and triplet excitation energies. ► We find that the LHFX method outperforms the state-of-the-art hybrid TD-DFT approaches. ► The LHFX method provides the same accuracy for all different classes of excitations.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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