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, Dept Quim & Fis Mol, Inst Quim Sao Carlos, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 10, n. 9, p. 3800-3806, SEP 2014. |
| Web of Science Citations: | 10 |
| Abstract | |
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) | |
| 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 |