## Abstract

Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a non-physical system in which an atom possess a non-integer nuclear charge. A correct quantum mechanical treatment of these systems is limited by the fact that finite size atomic basis sets do not define exponents and contraction coefficients for fractional charge atoms. This paper proposes a solution to this problem and shows that a smooth interpolation of the atomic orbital coefficients and exponents across the periodic table is a convenient way to produce accurate alchemical predictions, even using small size basis sets.

Original language | English |
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Article number | 124107 |

Number of pages | 7 |

Journal | Journal of Chemical Physics |

Volume | 160 |

Issue number | 12 |

Early online date | 25 Mar 2024 |

DOIs | |

Publication status | Published - 28 Mar 2024 |

## Austrian Fields of Science 2012

- 104022 Theoretical chemistry