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.chem-ph2026★ 1 cited

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

Kshitijkumar A. Surjuse, Zhihao Deng, Andrey Asadchev +1

In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implement…

physics.chem-ph2025

Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processors

Andrey Asadchev, Edward F. Valeev

We report an implementation of the McMurchie-Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (S…