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Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos significativos são obtidos com cada incremento em X. Para estimar o limite do conjunto de base completo, uma forma exponencial foi usada. Entre as várias aproximações consideradas aqui, uma extrapolação exponencial de três parâmetros aplicada aos resultados TZP, QZP e 5ZP deu os limites do conjunto de bases mais precisos. Em adição, energias HF dos orbitais moleculares ocupados mais altos de algumas moléculas diatômicas foram calculadas com o conjunto 5ZP e comparadas com as correspondentes obtidas com o conjunto cc-pV5Z e com um método numérico HF.ABSTRACTBasis set convergence towards the numerical limit of the total Hartree-Fock (HF) energy is investigated for the hierarchical sequences of the XZP and cc-pVXZ basis sets. For both hierarchies, solid improvements are obtained with each increment in X. To estimate the complete basis set limit, an exponential form was used. Among the various approaches considered here, a three-parameter exponential extrapolation applied to the TZP, QZP, and 5ZP results yields the most accurate basis set limits. In addition, 5ZP highest occupied molecular orbital HF energies of some diatomic molecules are evaluated and compared with the corresponding ones obtained with the cc-pV5Z and numerical HF results

Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms