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G n theory
Author(s) -
Curtiss Larry A.,
Redfern Paul C.,
Raghavachari Krishnan
Publication year - 2011
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.59
Subject(s) - quantum chemical , ab initio , gaussian , electronic structure , computational chemistry , density functional theory , quantum , physics , quantum mechanics , statistical physics , computer science , theoretical physics , mathematics , chemistry , molecule
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