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

doi:10.48550/arxiv.2603.16989

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

arXiv (Cornell University) 2026 Preprint Open access

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Authors: Kshitijkumar A. Surjuse, Zhihao Deng, Andrey Asadchev, Edward F. Valeev

DOI: 10.48550/arxiv.2603.16989

Cited by: 1

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.

Fields of Study & Subjects

Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies Machine Learning in Materials Science

Publication details

Journal / source: arXiv (Cornell University)
Publication date: 17 March 2026
Document type: Preprint