Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-味 Quality: (aug-)RPF-4Z. II. The d-Block Elements

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• 作者：Tiago Quevedo Teodoro ; Alb茅rico Borges Ferreira da Silva ; Roberto Luiz Andrade Haiduke
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：November 11, 2014
• 年：2014
• 卷：10
• 期：11
• 页码：4761-4764
• 全文大小：178K
• ISSN：1549-9626

文摘

A series of relativistic prolapse-free Gaussian basis sets of quadruple-味 quality has been developed: (aug-)RPF-4Z. Here, we report the (aug-)RPF-4Z sets for all the d-block elements (Sc鈥揅n). Molecular calculations at the Coupled Cluster level showed a significant reduction in computational demand in comparison with other well-known relativistic quadruple-味 sets. The (aug-)RPF-4Z sets in a ready-to-use format are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br/.