On the example of the \({\rm H}^{+}_{2}\) molecular ion, we show that spherically distorted s-type orbitals possessing angular dependent orbital exponents, even in a minimal basis may lead to total energies the accuracy of which is comparable with the ones obtained by fully numerical (‘complete basis’) calculations.
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Szalay, Z., Surján, P.R. Distorted s-type orbitals: the \({\rm H}^{+}_{2}\) problem revisited. J Math Chem 43, 227–236 (2008). https://doi.org/10.1007/s10910-006-9190-x
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DOI: https://doi.org/10.1007/s10910-006-9190-x