Accelerating computations of organometallic reaction energies through hybrid basis sets

Autor(es)

Alves, Julia M. A. ; Domingos, Ivanna G. R. ; de Oliveira, Marcelo T.

• Tipo de documento: Artigo Científico
• Fonte: INORGANIC CHEMISTRY FRONTIERS; v. N/A, p. 6-pg., 2023-02-25.

Resumo

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)

• Processo FAPESP: 13/07375-0 - CeMEAI - Centro de Ciências Matemáticas Aplicadas à Indústria
• Beneficiário: Francisco Louzada Neto
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 13/07600-3 - CIBFar - Centro de Inovação em Biodiversidade e Fármacos
• Beneficiário: Glaucius Oliva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs