Homeier, H. H. H. and Neef, M. D. (2000) Performance of the Effective-characteristic-polynomial Pi2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels. Internet Journal of Chemistry 3 (Art. 5), no pp. given.
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The performance of the recently introduced 2 method  is investigated for some diatomic molecules. For this end, ground state energies are calculated at the MP4 level for various basis sets of increasing size. With negligible extra effort, the 2, F4, and [2/2] estimators are obtained, together with information on the reliability of the basic perturbation series . The results are compared to more expensive CCSD(T) results. Also, electronic energy hypersurfaces are calculated at these levels. As a further possibility to test the performance of the method, vibrational frequencies and other spectroscopic constants of diatomic molecules are calculated by fitting different analytic functions to the hypersurfaces obtained by different methods and compared to experimental data.
 H. H. H. Homeier, Correlation energy estimators based on Møller-Plesset perturbation theory, J. Mol. Struct. (Theochem), 366:161-171, 1996.
|Additional information (public):||Proceedings of the 5th Electronic Computational Chemistry Conference|
|Institutions:||Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie|
|Keywords:||Correlation energy, Perturbation theory, Morse potential, Anharmonicity constant, Hypersurface, Spectroscopic constants|
|Subjects:||500 Science > 500 Natural sciences & mathematics|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Owner:||Dr Herbert Homeier|
|Deposited On:||22 Feb 2011 09:54|
|Last Modified:||24 Nov 2012 19:34|