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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-zeta Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements

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Autor(es):
Teodoro, Tiago Quevedo [1] ; Ferreira da Silva, Alberico Borges [1] ; Andrade Haiduke, Roberto Luiz [1]
Número total de Autores: 3
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Dept Quim & Fis Mol, Inst Quim Sao Carlos, BR-13560970 Sao Carlos, SP - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 10, n. 9, p. 3800-3806, SEP 2014.
Citações Web of Science: 10
Resumo

This study reports a new relativistic prolapse-free Gaussian basis set series of quadruple-zeta 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 DiracFock (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-zeta quality of these new sets that are also about half-time-consuming than the correspondent Dyalls 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 http://basis-sets.iqsc.usp.br/. (AU)

Processo FAPESP: 12/22143-5 - Desenvolvimento de conjuntos polarizados de funções de base relativísticas do tipo Gaussianas e aplicações em cálculos relativísticos
Beneficiário:Tiago Quevedo Teodoro
Linha de fomento: Bolsas no Brasil - Doutorado
Processo FAPESP: 10/18743-1 - Uso de multipolos da teoria quântica de átomos em moléculas e estudos cinéticos em sistemas encontrados no meio interestelar
Beneficiário:Roberto Luiz Andrade Haiduke
Linha de fomento: Auxílio à Pesquisa - Regular