title: A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.
abstract: We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N(3) with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N(7)) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).
authors: Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education, Fudan University, Shanghai 200433, China.
authors: Igor Ying
authors: IY
authors: Zhang
authors: Xin
authors: X
authors: Xu
authors: Yousung
authors: Y
authors: Jung
authors: William A
authors: WA
authors: Goddard