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Title: Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

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 mE{sub h}) 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:
; ;  [1]
  1. Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180 (United States)
Publication Date:
OSTI Identifier:
22493290
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AFFINITY; ARGON; ATOMIZATION; BENCHMARKS; CALIBRATION; COUPLING; ELECTRON CORRELATION; IONIZATION POTENTIAL; LITHIUM; PERIODIC SYSTEM; VALENCE