Localhyphen;density Hartreendash;Fock theory of electronic states of molecules with selfhyphen;interaction correction

摘要

A scheme for incorporating the selfhyphen;interaction correction (SIC) to the local density approximation of the Hartreendash;Fock theory of electronic structure of molecules is presented. This method is applied to the N2molecule and the resulting orbital energies and total energy are in good agreement with the Hartreendash;Fock values.