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Atomic effective potentials for starting molecular electronic structure calculations

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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.

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Notes

  1. To be found at https://github.com/briling/aepm.

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Authors and Affiliations

  1. Chemistry Department, Moscow State University, Moscow, Russia, 119991

    Dimitri N. Laikov & Ksenia R. Briling

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  1. Dimitri N. Laikov
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  2. Ksenia R. Briling
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Correspondence to Ksenia R. Briling.

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Laikov, D.N., Briling, K.R. Atomic effective potentials for starting molecular electronic structure calculations. Theor Chem Acc 139, 17 (2020). https://doi.org/10.1007/s00214-019-2521-3

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