Article,
Atomic orbital basis sets
Wiley Interdisciplinary Reviews: Computational Molecular Science, 3 (3): 273--295 (May 2013)
DOI: 10.1002/wcms.1123
Abstract
Electronic structure methods for molecular systems rely heavily on using basis sets composed of Gaussian functions for representing the molecular orbitals. A number of hierarchical basis sets have been proposed over the last two decades, and they have enabled systematic approaches to assessing and controlling the errors due to incomplete basis sets. We outline some of the principles for constructing basis sets, and compare the compositions of eight families of basis sets that are available in several different qualities and for a reasonable number of elements in the periodic table. © 2012 John Wiley & Sons, Ltd.
