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      https://www.ias.ac.in/article/fulltext/jcsc/100/06/0483-0508

    • Keywords

       

      Electron-repulsion integrals; Coulomb integrals; Gaussian basis-sets; density-based inequalities

    • 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.

    • Author Affiliations

       

      Shridhar R Gadre1 Rajeev K Pathak2

      1. Department of Chemistry, University of Poona, Pune - 411 007, India
      2. Departments of Chemistry and Physics, University of Poona, Pune - 411 007, India
    • Dates

       
  • Journal of Chemical Sciences | News

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