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Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple‑ζ Quality: (aug-)RPF-4Z. III. The f‑Block Elements

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posted on 22.12.2016, 00:00 by Tiago Quevedo Teodoro, Lucas Visscher, Albérico Borges Ferreira da Silva, Roberto Luiz Andrade Haiduke
The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac–Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br.