Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations

• Autor(a) principal: Junqueira, G. M. A.
• Data de Publicação: 2008
• Outros Autores: Varandas, A. J. C.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/10426; https://doi.org/10.1021/jp8035988

We report calculations of polarizabilities using total energies extrapolated to the complete basis set limit. A dual-level scheme has been employed, with the complete basis set limit of the correlation energy determined by the recently reported uniform singlet- and triplet-pair extrapolation method. The finite field approach has been employed, with tensors and averaged polarizabilities for the ground electronic states of H2, N2, CO, and H2O reported and compared with available experimental data in the literature. Exploratory results are also presented for C6H4NO2NH2.