| Full text | |
| Author(s): |
de Carvalho, Pedro Oliveira Mariz
;
Custodio, Rogerio
Total Authors: 2
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1242, p. 7-pg., 2024-11-05. |
| Abstract | |
An alternative approach is introduced for accurately describe atomic orbitals using an integral transform of Gaussian-type basis functions (GTO) combined with continuous and analytical weight functions. The functional form of these weight functions was optimized using the variational criterion, achieving mu Hartree-level precision in energy calculations for atoms, monovalent ions up to the third period of the periodic table, and the H2 molecule. However, errors increased for heavier atoms, such as sulfur and chlorine, indicating the need for further refinement of the weight functions. This approach enhances the accuracy of electronic structure calculations, offering a rigorous alternative for deriving one-electron wave functions from discrete basis sets and viceversa for atoms and molecules. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 17/11485-6 - Computational and theoretical developments based on ab initio methods and the Density Functional Theory |
| Grantee: | Rogério Custodio |
| Support Opportunities: | Regular Research Grants |