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On the accuracy of valence correlation energies in pseudopotential calculations (1996)

Dolg, M.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 104 (1996), S. 4061-4067

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Total valence correlation energies of X5+, X+, X, X−, and X2 (X=F,Cl,Br,I) have been calculated with the coupled-cluster method for the all-electron and the pseudopotential case using large uncontracted basis sets containing up to g-type functions. The overestimation of valence correlation energies due to the modified nodal structure of the pseudo-orbitals is discussed. The errors are found to be less than 10% in all cases of chemical interest and reduce to 2 mH or less in correlation contributions to ionization potentials, electron affinities or binding energies. © 1996 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.471219

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