Gn theory

Abstract A review of the Gaussian‐ n (G n ) methods for accurate calculations of molecular energies is presented. The review includes an overview of the test sets that have been developed for assessing quantum chemical methods. This is followed by a description of the G2, G3, and G4 family of methods along with information on their performance on the test sets. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 810–825 DOI: 10.1002/wcms.59 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods