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 mEh) including ioniza...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 143; no. 21; p. 214110
Main Authors Ranasinghe, Duminda S, Frisch, Michael J, Petersson, George A
Format Journal Article
LanguageEnglish
Published United States 07.12.2015
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Summary: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.
ISSN:1089-7690
DOI:10.1063/1.4935972