Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-味 Quality: (aug-)RPF-4Z. I. The s- and p-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：September 9, 2014
• 年：2014
• 卷：10
• 期：9
• 页码：3800-3806
• 全文大小：238K
• ISSN：1549-9626

文摘

This study reports a new relativistic prolapse-free Gaussian basis set series of quadruple-味 quality, RPF-4Z, and an augmented version that includes extra diffuse functions, aug-RPF-4Z, for all the s- and p-block elements. The relativistic adapted Gaussian basis sets (RAGBSs), which are free of variational prolapse, were used as the starting primitive sets. Exponents of correlating/polarization functions were taken from a polynomial version of the generator coordinate Dirac鈥揊ock (p-GCDF) method, in which the previously optimized RAGBS parameters are applied. By using such procedure we aimed to reduce the computational demand of these sets in comparison with fully optimized ones. The effect of these basis set increments on the correlation energy was evaluated by atomic multireference configuration interaction calculations with single and double excitations out of the valence shell. Finally, atomic and molecular calculations of fundamental properties (bond lengths, vibrational frequencies, dipole moments and electron affinities) corroborate the quadruple-味 quality of these new sets that are also about half-time-consuming than the correspondent Dyall鈥檚 v4z sets. The read-to use format of these (aug-)RPF-4Fz sets are available as Supporting Information files and can also be found at usp.br/" class="extLink">http://basis-sets.iqsc.usp.br/.