Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Chemical Physics
2026-03-19 v1
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.
Keywords
Cite
@article{arxiv.2603.16989,
title = {Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"},
author = {Kshitijkumar A. Surjuse and Zhihao Deng and Andrey Asadchev and Edward F. Valeev},
journal= {arXiv preprint arXiv:2603.16989},
year = {2026}
}
Comments
comment on arXiv:2002.02587