| Full text | |
| Author(s): |
Alves, Julia M. A.
;
Domingos, Ivanna G. R.
;
de Oliveira, Marcelo T.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | INORGANIC CHEMISTRY FRONTIERS; v. N/A, p. 6-pg., 2023-02-25. |
| Abstract | |
The quality of DFT calculations largely depends on the choice of the atomic orbital basis sets. When selecting a basis set for a project, computational chemists and users alike often seek a cost-accuracy compromise. We report a clear-cut hybrid basis set approach to significantly reduce computational times by placing the larger basis set in a reduced selection of atoms at the reaction center. Through a systematic evaluation, we identify efficient hybrid basis sets (e.g., def2-SVP/def2-TZVPP) responsible for slashing computational cost by 3-10-fold, depending on the density functional and size of the system, while maintaining the accuracy of reaction energies and barrier heights for a series of organometallic transformations (mean absolute deviation, MAD <= 0.1 kcal mol(-1)). (AU) | |
| FAPESP's process: | 13/07375-0 - CeMEAI - Center for Mathematical Sciences Applied to Industry |
| Grantee: | Francisco Louzada Neto |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 13/07600-3 - CIBFar - Center for Innovation in Biodiversity and Drug Discovery |
| Grantee: | Glaucius Oliva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |