title: Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.
abstract: We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mEh) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies.
authors.affiliation: Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA.
authors.forename: Duminda S
authors.initials: DS
authors.lastname: Ranasinghe
authors.affiliation: Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch
authors.affiliation: Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA.
authors.forename: George A
authors.initials: GA
authors.lastname: Petersson