Economical basis sets and their uses in ab initio calculations

Rui-Qin Zhang; Wen-Jie Fan

doi:10.1002/qua.24830

Economical basis sets and their uses in ab initio calculations

Rui-Qin Zhang^*, Wen-Jie Fan

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

11 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	570-577
Journal	International Journal of Quantum Chemistry
Volume	115
Issue number	9
DOIs	https://doi.org/10.1002/qua.24830
Publication status	Published - 1 May 2015

Research Keywords

ab initio calculation
basis set
density functional calculation

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AB - 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.

KW - ab initio calculation

KW - basis set

KW - density functional calculation

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

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ER -

Economical basis sets and their uses in ab initio calculations

Abstract

Research Keywords

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