ct6b00650_si_002.txt (63.51 kB)

Download file# 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 HaidukeThe
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.