Electronic structure relativistic calculations for evaluation of new prolapse-free...
| Full text | |
| 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 |