Algumas considerações sobre conjuntos de bases para cálculos de propriedades elétricas

• Ano de defesa: 2009
• Autor(a) principal: Arruda, Priscilla Mendes
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal do Espírito Santo; BR; Mestrado em Física; Centro de Ciências Exatas; UFES; Programa de Pós-Graduação em Física
• Palavras-chave em Português: Gaussian basis sets (Quantum mechanics); Atoms; Molecules; Conjuntos de bases gaussianas (Mecânica quântica); Átomos; Moléculas; Física; 53
• Link de acesso: http://repositorio.ufes.br/handle/10/4773

Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X=D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done