Economical basis sets and their uses in ab initio calculations

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Original languageEnglish
Pages (from-to)570-577
Journal / PublicationInternational Journal of Quantum Chemistry
Issue number9
Publication statusPublished - 1 May 2015


The roles of the particular functions composing a basis set, including the polarization and diffuse functions, as well as the nature and environment of each atom in a molecule need to be considered to choose the most appropriate basis in ab initio calculations. The number and level of basis functions required to describe an atom should increase from left to right in terms of its appearance in the periodic table and the relative increase in electronegativity.

Research Area(s)

  • ab initio calculation, basis set, density functional calculation