Practical ETO Molecular Integrals using Hyperspherical Harmonics

Activity: Talk or presentation typesLecture and oral contribution

James Emil Avery - Lecturer

    This talk presents a practical method for calculating the two,
    three, and four-center integrals that arise in molecular
    calculations, with a special focus on the difficult electron
    repulsion integrals.

    With the help of Fock's relationships and the theory of
    hyperspherical harmonics, we are able to evaluate molecular
    integrals based on Coulomb Sturmians both rapidly and
    accurately. The method is then extended to Slater-Type Orbitals by
    using a closed-form expression for the expansion coefficients of
    STO’s in terms of Coulomb Sturmians, allowing most of the work to be
    relegated to a precalculation step.

    A prototype software library has been implemented for calculating
    molecular Coulomb Sturmian integrals, and preliminary benchmarks
    have been performed, indicating good performance properties.
    Timings for four-center electron repulsion integrals ranged from
    tens to about a hundred nanoseconds, making molecular Coulomb
    Sturmians competitive with Gaussian type orbitals in terms of
    speed. Programs for Slater-Type orbitals are still at a rudimentary

    Invited speaker (See
    4 Sep 2014

    Event (Workshop)

    TitleMolecular Electronic Structure
    Abbreviated titleMES2014

    ID: 124916253