This study reports a new relativistic prolapse-
free Gaussian
basis set series o
f quadruple-味 quality, RPF-4Z, and an augmented version that includes extra di
ffuse
functions, aug-RPF-4Z,
for all the s- and p-
block elements. The relativistic adapted Gaussian
basis sets (RAGBSs), which are
free o
f variational prolapse, were used as the starting primitive sets. Exponents o
f correlating/polarization
functions were taken
from a polynomial version o
f the generator coordinate Dirac鈥揊ock (p-GCDF) method, in which the previously optimized RAGBS parameters are applied. By using such procedure we aimed to reduce the computational demand o
f these sets in comparison with
fully optimized ones. The e
ffect o
f these
basis set increments on the correlation energy was evaluated
by atomic multire
ference con
figuration interaction calculations with single and dou
ble excitations out o
f the valence shell. Finally, atomic and molecular calculations o
f fundamental properties (
bond lengths, vi
brational
frequencies, dipole moments and electron a
ffinities) corro
borate the quadruple-味 quality o
f these new sets that are also a
bout hal
f-time-consuming than the correspondent Dyall鈥檚 v4z sets. The read-to use
format o
f these (aug-)RPF-4Fz sets are availa
ble as
f" href="#notes-1">Supporting Information files and can also be found at f="http://basis-sets.iqsc.usp.br/" class="extLink">http://basis-sets.iqsc.usp.br/.