SCHEDULED MAINTENANCE
One-centre coulomb integrals (kk/lI) evaluated from analytical Hartree–Fock valence-state energies are shown to be more accurate than those evaluated from atomic spectral valence-state energies. The simple electrostatic method of Saturno is used to calculate (kk/lI) and is found to be of limited value for estimating coulomb integrals when k≠l, since it removes the angular dependence of the integrals.
R. J. Boyd and M. A. Whitehead, J. Chem. Soc. A, 1970, 2469 DOI: 10.1039/J19700002469
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