Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
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- Noro, T., Sekiya, M. & Koga, T. Theor Chem Acc (2012) 131: 1124. doi:10.1007/s00214-012-1124-z
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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 hydrides of s- and d-block atoms and 12 diatomics of p-block atoms in their ground states. For all molecules, the calculated spectroscopic constants approach to the experimental values smoothly as the basis set quality increases.