A scheme for the economical use of numerical basis sets in calculations with SIESTA
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Related Research Unit(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 158-162 |
| Journal / Publication | Theoretical Chemistry Accounts |
| Volume | 112 |
| Issue number | 3 |
| Publication status | Published - Jul 2004 |
Link(s)
Abstract
We demonstrate the effectiveness of an economical scheme that uses numerical basis sets in computations with SIESTA. The economical basis sets demonstrated, in which high-level double-zeta basis plus polarization orbitals (DZP) are applied only for atoms of strong electronegativity and metal atoms while a double-zeta basis is applied to the rest of the atoms of small proton-bound carboxylic acid clusters and sodium-organic compounds, predict correct geometric structures very close to those obtained using DZP for all atoms. The use of economical basis sets can save about 30-50% of the CPU time that is used for calculations with large basis sets. This study provides a general guideline for basis set selection in SIESTA computations of large systems. © Springer-Verlag 2004.
Research Area(s)
- Economical basis sets, Metal-organic interaction, Proton-bound carboxylic acid cluster, SIESTA
Citation Format(s)
A scheme for the economical use of numerical basis sets in calculations with SIESTA. / Zhang, R. Q.; Zhang, Q. Z.; Zhao, M. W.
In: Theoretical Chemistry Accounts, Vol. 112, No. 3, 07.2004, p. 158-162.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
