title: Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides.
abstract: The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approximation (ALDA) to the exchange-correlation kernel. The vertical excitation energies have been compared with reference data obtained using accurate wave-function theory (WFT) methods.
authors.affiliation: Amsterdam Center for Multiscale Modeling, Department of Theoretical Chemistry, Faculty of Sciences, VU University Amsterdam, Amsterdam, Netherlands.
authors.forename: Paweł
authors.initials: P
authors.lastname: Tecmer
authors.forename: André Severo Pereira
authors.initials: AS
authors.lastname: Gomes
authors.forename: Ulf
authors.initials: U
authors.lastname: Ekström
authors.forename: Lucas
authors.initials: L
authors.lastname: Visscher