| Full text | |
| Author(s): |
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 |
| Abstract | |
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 http://basis-sets.iqsc.usp.br. (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 Opportunities: | 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 Opportunities: | 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 Opportunities: | 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 Opportunities: | Regular Research Grants |