Local-density Hartree–Fock theory of electronic states of molecules with self-interaction correction
- 1 March 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (5) , 1972-1975
- https://doi.org/10.1063/1.446959
Abstract
A scheme for incorporating the self‐interaction correction (SIC) to the local density approximation of the Hartree–Fock theory of electronic structure of molecules is presented. This method is applied to the N2 molecule and the resulting orbital energies and total energy are in good agreement with the Hartree–Fock values.Keywords
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