The aug‐cc‐pVTZ‐J basis set for the <i>p</i> ‐block fourth‐row elements Ga, Ge, As, Se, and Br

The aug-cc-pVTZ-J basis set family is extended to include the fourth-row p-block elements Ga, Ge, As, Se, and Br. We use established approach outlined by Sauer coworkers (J. Chem. Phys. 115, 1324 [2001], J. 133, 054308 [2010], Theory Comput. 7, 4070 [2011], 4077 [2011]) where completely uncontracted aug-cc-pVTZ saturated with tight s-, p-, d-, f-functions form aug-cc-pVTZ-Juc for tested elements. saturation carried out on simplest hydrides possible GaH, GeH4, AsH3, H2Se, HBr until an improvement less than 0.01% all d-functions added. f-Functions are added or equal 1.0% due computational expense these functions add. (26s16p12d5f) then recontracted using molecular orbital coefficients from self-consistent field calculations simple improve efficiency. During contraction of set, we observe that linear hydrogen bromide molecule has a slower convergence other molecules which sets limit accuracy obtained. All contracted [17s10p7d5f] gives results within at considerable savings.