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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 Sets of Quadruple-zeta Quality: (aug-)RPF-4Z. III. The f-Block Elements

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Teodoro, Tiago Quevedo ; Visscher, Lucas ; Ferreira da Silva, Alberico Borges ; Andrade Haiduke, Roberto Luiz
Total Authors: 4
Document type: Journal article
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 13, n. 3, p. 1094-1101, MAR 2017.
Web of Science Citations: 0

The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-C quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z <= 118). The sets are available as Supporting Information and can also be found at (AU)

FAPESP's process: 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets
Grantee:Roberto Luiz Andrade Haiduke
Support type: Regular Research Grants
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: 14/02939-5 - Application of polarized relativistic adapted Gaussian basis sets in accurate molecular relativistic calculations of potential energy curves
Grantee:Tiago Quevedo Teodoro
Support type: Scholarships abroad - Research Internship - 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