For the sixth period s-, d-, and p-block atoms, we report Sapporo-DKH3-nZP (n = D, T, Q) sets, which are compact and efficient segmented contracted Gaussian-type basis sets for relativistic molecular calculations. In the construction of the present sets, we consider the correlation effects among the 5s and 5p outer core and the 5d, 6s, and 6p valence electrons. Test calculations on four hydrides and three oxides are carried out at the CCSD(T) level. Despite the compactness of the present basis sets, the calculated spectroscopic constants show good agreements with the experimental values.
Segmented basis set Core–valence correlation Relativistic all-electron calculation
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This work was supported in part by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science, and Technology of Japan.