A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Pau Besalú‐Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
Abstract
and a molecular descriptor in terms of the linear polarizability and the number of electrons in the molecule. The average error of the γ values obtained with Tα-LC-BLYP is reduced by half or more as compared with the most accurate among the nine density functional approximations benchmarked.
Topics & Concepts
Range (aeronautics)Density functional theoryComputational chemistryChemistryMolecular physicsChemical physicsMaterials scienceComposite materialNonlinear Optical Materials ResearchElectron Spin Resonance StudiesSolid-state spectroscopy and crystallography