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Atomic orbital basis sets
Author(s) -
Jensen Frank
Publication year - 2012
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1123
Subject(s) - basis (linear algebra) , sto ng basis sets , computer science , electronic structure , gaussian , basis set , molecular orbital , table (database) , statistical physics , computational chemistry , molecular orbital theory , data mining , mathematics , physics , quantum mechanics , chemistry , molecule , density functional theory , geometry
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. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods