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This paper presents a simplified and more efficient method for evaluating the Gaussian Atomic Orbital (AO) representation of the Superposition of Atomic Potentials (SAP) used as an initial guess in electronic structure calculations. The authors demonstrate that SAP can be computed through a minor modification of existing one-electron nuclear attraction integrals, rather than the more complex two-electron integrals suggested by Lehtola et al. This simplification streamlines the implementation of SAP within Gaussian-basis quantum chemistry codes.
Forget two-electron integrals: a nearly trivial tweak to one-electron nuclear attraction integrals unlocks efficient Gaussian AO representation of Superposition of Atomic Potentials.
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.