Economical basis sets and their uses in ab initio calculations
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Author(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 570-577 |
| Journal / Publication | International Journal of Quantum Chemistry |
| Volume | 115 |
| Issue number | 9 |
| Publication status | Published - 1 May 2015 |
Link(s)
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.
Research Area(s)
- ab initio calculation, basis set, density functional calculation
Citation Format(s)
Economical basis sets and their uses in ab initio calculations. / Zhang, Rui-Qin; Fan, Wen-Jie.
In: International Journal of Quantum Chemistry, Vol. 115, No. 9, 01.05.2015, p. 570-577.
In: International Journal of Quantum Chemistry, Vol. 115, No. 9, 01.05.2015, p. 570-577.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
