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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