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Valence correlation energies from pseudopotential calculations

✍ Scribed by M. Dolg

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
427 KB
Volume
250
Category
Article
ISSN
0009-2614

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✦ Synopsis

Total valence correlation energies of first-row atoms, their anions and cations as well as their homonuclear dimers have been determined in all-electron and [He]-core pseudopotential calculations using the coupled-cluster method and large uncontracted basis sets containing up to g-type functions. The inaccuracies mainly caused by the pseudo-orbital transfonnation of the 2s valence orbitals are discussed. The relative errors in total valence correlation energies are found to be 6% at most. Correlation contributions to excitation energies, ionization potentials, electron affinities or binding energies are accurate with absolute errors of 0.1 eV or less.

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