Error-Balanced Segmented Contracted Basis Sets of Double-味 to Quadruple-味 Valence Quality for the Lanthanides

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• 作者：Rebekka Gulde ; Patrik Pollak ; Florian Weigend
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：November 13, 2012
• 年：2012
• 卷：8
• 期：11
• 页码：4062-4068
• 全文大小：282K
• 年卷期：v.8,no.11(November 13, 2012)
• ISSN：1549-9626

文摘

For lanthanides, segmented contracted Gaussian basis sets of double-味 valence to quadruple-味 valence quality are presented, with two different polarization sets for each level of quality. The bases are designed for use in connection with small-core Wood鈥揃oring effective core potentials. A set of compounds representing most lanthanides in their common oxidation states is used to assess the quality. Parameters investigated were atomization energies, dipole moments, and structure parameters for Hartree鈥揊ock, density functional, and correlated (M酶ller鈥揚lesset) methods. So, the 鈥渄ef2鈥?basis set series is extended to lanthanides with errors that are very similar to those previously obtained for the other elements with this type of basis set. Furthermore, for lanthanides, auxiliary bases for density fitting of Coulomb and Hartree鈥揊ock exchange matrices are presented and tested.