# Atomic effective potentials for starting molecular electronic structure calculations

## TL;DR

This paper introduces a set of atomic effective one-electron potentials, expressed as Gaussian charge distributions, optimized for all elements from Hydrogen to Nobelium, to improve initial guesses in molecular electronic structure calculations.

## Contribution

It presents a compact, one-parameter-per-atom model of atomic effective potentials optimized across isolated atoms and molecules, enhancing starting points for electronic structure computations.

## Key findings

- Effective potentials are accurate for a wide range of elements.
- The model simplifies initial molecular calculations.
- Potential improves computational efficiency and accuracy.

## 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.