Construction of relativistic segmented-type basis sets

点击翻译按钮获取中文摘要

In this work, we have constructed segmented contracted Gaussian basis sets for atoms H through Xe. For heavier atoms after K, we considered the relativistic effects. In spite of their compactness, these basis sets cover 90% of the correlation energies of the accurate natural orbitals in atomic systems. In application to diatomic molecules, they gave good agreement with experimental values on the spectroscopic constants such as equilibrium distance, vibrational frequency, dissociation energy, and excitation energy. These basis sets are named Sapporo-(DK)-nZP (n=D, T, Q) and are available at the web site.