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Relativistic correlating basis sets for 57La and 89Ac |
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| Authors: | Masahiro Sekiya Takeshi Noro Toshikatsu Koga Shiro L. Saito |
| Affiliation: | 1. Department of Intercultural Studies, Tomakomai Komazawa University, Tomakomai, Hokkaido 059‐1292, Japan;2. Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo, Hokkaido 060‐0810, Japan;3. Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050‐8585, Japan;4. School of International Liberal Studies, Chukyo University, Toyota, Aichi 470‐0393, Japan |
| Abstract: | Developed and reported are compact yet efficient correlating basis sets for the 57La and 89Ac atoms, missing in the literature. Good performance of these correlating sets is exemplified in molecular applications to diatomic oxides and fluorides. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 |
| Keywords: | correlating functions lanthanum actinium contracted Gaussian‐type functions |