Thumbnail
Access Restriction
Open

Author Ranasinghe, Duminda S. ♦ Frisch, Michael J. ♦ Petersson, George A.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ AFFINITY ♦ ARGON ♦ ATOMIZATION ♦ BENCHMARKS ♦ CALIBRATION ♦ COUPLING ♦ ELECTRON CORRELATION ♦ IONIZATION POTENTIAL ♦ LITHIUM ♦ PERIODIC SYSTEM ♦ VALENCE
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 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.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-12-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 21


Open content in new tab

   Open content in new tab