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Convergence of third order correlation energy in atoms and molecules
Author(s) -
Kahn Kalju,
Granovsky Alex A.,
Noga Jozef
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20562
Subject(s) - neon , singlet state , convergence (economics) , basis (linear algebra) , third order , order (exchange) , electronic correlation , statistical physics , energy (signal processing) , molecule , physics , atomic physics , chemistry , quantum mechanics , computational chemistry , mathematics , excited state , geometry , philosophy , theology , finance , argon , economics , economic growth
We have investigated the convergence of third order correlation energy within the hierarchies of correlation consistent basis sets for helium, neon, and water, and for three stationary points of hydrogen peroxide. This analysis confirms that singlet pair energies converge much slower than triplet pair energies. In addition, singlet pair energies with (aug)‐cc‐pVDZ and (aug)‐cc‐pVTZ basis sets do not follow a converging trend and energies with three basis sets larger than aug‐cc‐pVTZ are generally required for reliable extrapolations of third order correlation energies, making so the explicitly correlated R12 calculations preferable. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 547–554, 2007