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most citedComment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"

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physics.comp-ph2024

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

Andrey Asadchev, Edward F. Valeev

We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular mo…