1096-987X/asset/JCC_centre.gif?v=1&s=b0d6b2f567f5e92bfd33499dcef2c15d54c9375d)
Convergence of third order correlation energy in atoms and molecules
Article first published online: 21 DEC 2006
DOI: 10.1002/jcc.20562
Copyright © 2006 Wiley Periodicals, Inc.
Additional Information
How to Cite
Kahn, K., Granovsky, A. A. and Noga, J. (2007), Convergence of third order correlation energy in atoms and molecules. Journal of Computational Chemistry, 28: 547–554. doi: 10.1002/jcc.20562
Publication History
- Issue published online: 21 DEC 2006
- Article first published online: 21 DEC 2006
- Manuscript Accepted: 2 MAY 2006
- Manuscript Revised: 11 APR 2006
- Manuscript Received: 1 JAN 2006
Funded by
- National Center for Supercomputing Applications. Grant Number: CHE-050072
- NSF. Grant Number: CHE-0321368
- Slovak Scientific Grant Agency VEGA. Grant Number: 6182/26
- Abstract
- Article
- References
- Cited By
Keywords:
- electron correlation;
- third order correlation energy;
- focal point analysis;
- correlation consistent basis sets;
- explicitly correlated methods
Graphical Abstract
Abstract
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