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; Edward F. Valeev

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arXiv · 2603.16989

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·Edward F. Valeev

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Abstract

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 implemented in any Gaussian-basis quantum chemistry code in terms of two-electron integrals". Here we demonstrate that it is possible to evaluate Gaussian AO representation of SAP by nearly trivial modification of one-electron nuclear attraction integrals.

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Kshitijkumar A. Surjuse, Zhihao Deng, Andrey Asadchev, Edward F. Valeev. 2026-03-17. Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets". https://arxiv.org/abs/2603.16989

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