Bounds to electron-repulsion energies |
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| Authors: | Shridhar R Gadre and Rajeev K Pathak |
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| Institution: | (1) Department of Chemistry, University of Poona, 411 007 Pune, India;(2) Departments of Chemistry and Physics, University of Poona, 411 007 Pune, India |
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| Abstract: | A review of rigorous bounds to electron-repulsion integrals for atoms and molecules is presented. Inequalities involving direct
(classical) as well as indirect (quantal) Coulomb energies are discussed. This is followed by an account of two-electron integrals
in a Hartree Fock context over Gaussian basis-sets. Novel rigorous bounds to these integrals are derived and tested for some
organic molecules. Connections are established with the density-based inequalities presented earlier. The present results
are expected to enhance the efficiency of a generalab initio Gaussian program and yet have a sound theoretical footing. |
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| Keywords: | Electron-repulsion integrals Coulomb integrals Gaussian basis-sets density-based inequalities |
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