Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

For the 54 atoms from H to Xe, compact yet accurate segmented Gaussian-type basis sets have been constructed for all electron calculations. Non-relativistic nZP (Sapporo-nZP) sets for Li–Xe and relativistic nZP (Sapporo-DK-nZP) sets for K–Xe are developed (n = D, T, Q), which efficiently incorporate valence and core electron correlations. Test calculations at the coupled-cluster level of theory are performed for spectroscopic constants of 12...