Atomic effective potentials for starting molecular electronic structure calculations

Abstract

Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple diagonalization. For each element, all terms but one are optimized in an isolated-atom Hartree--Fock calculation, and the last one is parametrized on a set of molecules. This one-parameter-per-atom model gives a good starting guess for typical molecules and may be of interest even on its own.

arXiv commentArticle and Supplementary Material

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Cited by in corpus (3)

• Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
• SPA${}^{\mathrm{H}}$M: the Spectrum of Approximated Hamiltonian Matrices representations
• SPA${}^{\mathrm{H}}$M(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations