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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Teodoro, Tiago Quevedo [1] ; Ferreira da Silva, Alberico Borges [1] ; Andrade Haiduke, Roberto Luiz [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 10, n. 11, p. 4761-4764, NOV 2014.
Web of Science Citations: 5
Abstract

A series of relativistic prolapse-free Gaussian basis sets of quadruple-? quality has been developed: (aug-)RPF-4Z. Here, we report the (aug-)RPF-4Z sets for all the d-block elements (ScCn). Molecular calculations at the Coupled Cluster level showed a significant reduction in computational demand in comparison with other well-known relativistic quadruple-xi 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/. (AU)

FAPESP's process: 12/22143-5 - Development of polarized relativistic Gaussian-type basis sets and relativistic applications
Grantee:Tiago Quevedo Teodoro
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium
Grantee:Roberto Luiz Andrade Haiduke
Support type: Regular Research Grants