title: Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems.
abstract: We assess here the reliability of orbital optimization for modern double-hybrid density functionals such as the parameter-free PBE-QIDH model. We select for that purpose a set of closed- and open-shell strongly and weakly bound systems, including some standard and widely used data sets, to show that orbital optimization improves the results with respect to standard models, notably for electronically complicated systems, and through first-order properties obtained as derivatives of the energy.
authors.affiliation: Departamento de Química Física, Universidad de Alicante , 03080 Alicante, Spain.
authors.forename: J C
authors.initials: JC
authors.lastname: Sancho-García
authors.affiliation: Departamento de Química Física, Universidad de Alicante , 03080 Alicante, Spain.
authors.forename: A J
authors.initials: AJ
authors.lastname: Pérez-Jiménez
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.
authors.forename: M
authors.initials: M
authors.lastname: Savarese
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.
authors.forename: E
authors.initials: E
authors.lastname: Brémond
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.|Institut de Recherche de Chimie Paris, IRCP CNRS UMR-8247, Chimie ParisTech, École Nationale Superieure de Chimie de Paris , 11 rue P. et M. Curie, F-75231 Paris Cedex 05, France.|Institut Universitaire de France , 103 Boulevard Saint Michel, F-75005 Paris, France.
authors.forename: C
authors.initials: C
authors.lastname: Adamo