Coulomb holes and expectation values. II. Configuration interaction wavefunctions

1 August 1973

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 59 (3) , 1065-1068
https://doi.org/10.1063/1.1680151

Abstract

The Coulomb hole and several two‐electron expectation values are calculated using a series of configuration interaction (CI) wavefunctions of differing accuracy for heliumlike ions. The behavior of these properties as the basis set is increased is examined. A comparison with the values obtained using explicitly correlated (EC) wavefunctions, see Paper I, allows us to comment upon the relative performance of the CI and EC treatments with regard to two‐electron properties.

Keywords

EXPECTED VALUE

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