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This document presents new Gaussian basis sets for the elements francium (Fr), radium (Ra), and actinium (Ac) to be used with the zeroth-order regular approximation (ZORA) Hamiltonian. The basis sets were constructed by reoptimizing the contraction coefficients of existing non-relativistic basis sets to account for relativistic effects. Calculations using the new ZORA basis sets were able to accurately reproduce ionization energies, bond lengths, dissociation energies, vibrational frequencies, and polarizab

Author

Thiago Felipe

Language

EN