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Alchemical transformations showed that perturbation theory can be appliedalso to changes in the atomic nuclear charges of a molecule. The alchemicalpath that connects two different chemical species involves theconceptualization of a non-physical system in which atom possess a non-integernuclear charge. A correct quantum mechanical treatment of these systems islimited by the fact that finite size atomic basis sets do not define exponentsand contraction coefficients for fractional charge atoms. This paper isproposes a solution to this problem, and shows that a smooth interpolation ofthe atomic orbital coefficients and exponents across the periodic table is aconvenient way to produce accurate alchemical predictions, even using smallsize basis sets.

Extending the definition of atomic basis sets to atoms with fractional nuclear charge