Abstract
A method is described which allows to approximate with a few parameters the Coulomb and exchange integrals employed in valence-electron-only SCF calculations. The necessary parameters for atoms from Li to Ar are given. Very good transferability from atomic to molecular systems and near coincidence with all-electron calculations are found for LiH, HF and HC1 molecules. Extension to other atoms is in progress.
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Montagnani, R., Salvetti, O. Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms Li through Ar. Theoret. Chim. Acta 64, 371–381 (1984). https://doi.org/10.1007/BF00548947
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DOI: https://doi.org/10.1007/BF00548947